methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene

C54H97N3O11 — CID 159784457

IUPACmethyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene
SMILESC=CCCC(C)C[C@@H](C)C(C)C.C=CCCC(C)C[C@@H](C)[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.C=CCCC(C)C[C@@H](C)[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.COC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/2C18H31NO4.C12H24.C6H11NO3/c2*1-6-7-8-12(2)9-13(3)14(4)17(21)19-11-15(20)10-16(19)18(22)23-5;1-6-7-8-11(4)9-12(5)10(2)3;1-10-6(9)5-2-4(8)3-7-5/h2*6,12-16,20H,1,7-11H2,2-5H3;6,10-12H,1,7-9H2,2-5H3;4-5,7-8H,2-3H2,1H3/t12?,13-,14+,15-,16+;12?,13-,14-,15-,16+;11?,12-;4-,5+/m1111/s1
InChIKeyNHTVYNGLCTWGSU-ZHDAMPMASA-N
MW964.38 g/mol
LogP7.92
Rot. Bonds23

About methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene

methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene (PubChem CID 159784457) has the molecular formula C54H97N3O11 and a molecular weight of 964.38 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene
PubChem CID159784457
Molecular FormulaC54H97N3O11
Molecular Weight964.38 g/mol
Exact Mass963.71
IUPAC Namemethyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene
SMILESC=CCCC(C)C[C@@H](C)C(C)C.C=CCCC(C)C[C@@H](C)[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.C=CCCC(C)C[C@@H](C)[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.COC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/2C18H31NO4.C12H24.C6H11NO3/c2*1-6-7-8-12(2)9-13(3)14(4)17(21)19-11-15(20)10-16(19)18(22)23-5;1-6-7-8-11(4)9-12(5)10(2)3;1-10-6(9)5-2-4(8)3-7-5/h2*6,12-16,20H,1,7-11H2,2-5H3;6,10-12H,1,7-9H2,2-5H3;4-5,7-8H,2-3H2,1H3/t12?,13-,14+,15-,16+;12?,13-,14-,15-,16+;11?,12-;4-,5+/m1111/s1
InChIKeyNHTVYNGLCTWGSU-ZHDAMPMASA-N
XLogP7.92
TPSA192.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.38
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene with MolForge

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Related Compounds

methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123895940
methyl (2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 158218697
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl 4-hydroxy-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylate
CID 103310506
methyl 1-[3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123425721
methyl 4-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylate
CID 113422292
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
methyl 1-(3,5-dimethylnon-8-enoyl)pyrrolidine-2-carboxylate
CID 123889214
methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 70266246

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene?
The IUPAC name of methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene (CID 159784457) is methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene.
What is the SMILES notation for methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene?
The canonical SMILES for methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene is C=CCCC(C)C[C@@H](C)C(C)C.C=CCCC(C)C[C@@H](C)[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.C=CCCC(C)C[C@@H](C)[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC.COC(=O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene?
The InChIKey is NHTVYNGLCTWGSU-ZHDAMPMASA-N. The full InChI is InChI=1S/2C18H31NO4.C12H24.C6H11NO3/c2*1-6-7-8-12(2)9-13(3)14(4)17(21)19-11-15(20)10-16(19)18(22)23-5;1-6-7-8-11(4)9-12(5)10(2)3;1-10-6(9)5-2-4(8)3-7-5/h2*6,12-16,20H,1,7-11H2,2-5H3;6,10-12H,1,7-9H2,2-5H3;4-5,7-8H,2-3H2,1H3/t12?,13-,14+,15-,16+;12?,13-,14-,15-,16+;11?,12-;4-,5+/m1111/s1.
What are the key properties of methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene?
methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene has a molecular weight of 964.38 g/mol, XLogP of 7.92, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-hydroxy-1-[(2R,3R)-2,3,5-trimethylnon-8-enoyl]pyrrolidine-2-carboxylate;(7R)-5,7,8-trimethylnon-1-ene is sourced from PubChem (CID 159784457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).