2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate

C22H30ClNO5 — CID 140857475

IUPAC2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](O)[C@@H]1c1cccc(Cl)c1C
InChIInChI=1S/C22H30ClNO5/c1-7-12-29-21(27)24-17(14-10-9-11-15(23)13(14)3)19(25)16(22(4,5)6)18(24)20(26)28-8-2/h7,9-11,16-19,25H,1,8,12H2,2-6H3/t16-,17+,18+,19+/m1/s1
InChIKeyNBRDIORILIFBJH-XWSJACJDSA-N
MW423.94 g/mol
LogP4.28
Rot. Bonds5

About 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 140857475) has the molecular formula C22H30ClNO5 and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID140857475
Molecular FormulaC22H30ClNO5
Molecular Weight423.94 g/mol
Exact Mass423.18
IUPAC Name2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](O)[C@@H]1c1cccc(Cl)c1C
InChIInChI=1S/C22H30ClNO5/c1-7-12-29-21(27)24-17(14-10-9-11-15(23)13(14)3)19(25)16(22(4,5)6)18(24)20(26)28-8-2/h7,9-11,16-19,25H,1,8,12H2,2-6H3/t16-,17+,18+,19+/m1/s1
InChIKeyNBRDIORILIFBJH-XWSJACJDSA-N
XLogP4.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate
CID 140857482
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate
CID 140857732
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate
CID 140857507
ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016162
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 140857463
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365
ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140857767
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857357
3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate
CID 86592536

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 140857475) is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](O)[C@@H]1c1cccc(Cl)c1C.
What is the InChIKey of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is NBRDIORILIFBJH-XWSJACJDSA-N. The full InChI is InChI=1S/C22H30ClNO5/c1-7-12-29-21(27)24-17(14-10-9-11-15(23)13(14)3)19(25)16(22(4,5)6)18(24)20(26)28-8-2/h7,9-11,16-19,25H,1,8,12H2,2-6H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 423.94 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).