tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C25H42N2O5 — CID 164674605

IUPACtert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CC(CC(C)C)N(CC(=O)OC(C)(C)C)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O5/c1-11-18-13-14-26(23(30)32-25(8,9)10)21(18)22(29)27(19(12-2)15-17(3)4)16-20(28)31-24(5,6)7/h11-12,17-19,21H,1-2,13-16H2,3-10H3/t18-,19?,21-/m0/s1
InChIKeyAQUNXZMMRUPJSY-GCSLORGYSA-N
MW450.62 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 164674605) has the molecular formula C25H42N2O5 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID164674605
Molecular FormulaC25H42N2O5
Molecular Weight450.62 g/mol
Exact Mass450.31
IUPAC Nametert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CC(CC(C)C)N(CC(=O)OC(C)(C)C)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O5/c1-11-18-13-14-26(23(30)32-25(8,9)10)21(18)22(29)27(19(12-2)15-17(3)4)16-20(28)31-24(5,6)7/h11-12,17-19,21H,1-2,13-16H2,3-10H3/t18-,19?,21-/m0/s1
InChIKeyAQUNXZMMRUPJSY-GCSLORGYSA-N
XLogP4.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R,5S)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-methylpyrrolidine-2-carboxylate
CID 132099993
tert-butyl (3aR,6R,8aS)-6-ethyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 161348420
tert-butyl (3aR,6R,8aS)-6-ethyl-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8-oxo-3,3a,6,8a-tetrahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 166811694
tert-butyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydropyrrole-2-carboxylate
CID 134839793
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)carbamoyl]-2-prop-2-enylpyrrolidine-1-carboxylate
CID 10336499
tert-butyl (2S,5R)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 56849905
tert-butyl (3R)-3-ethenyl-2-[(5R)-2-ethenyl-5-ethylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 58134992
tert-butyl 1-[(2S)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-en-2-yl]-4-ethenylpyrrolidine-2-carboxylate
CID 69868345
Tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 90729926
tert-butyl (2S,5R)-5-ethenyl-1-[(2R,3S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 132099987
tert-butyl 3-ethenyl-2-[(2R,5S)-2-ethenyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 132099991
tert-butyl (2S,4R,5S)-5-ethenyl-1-[(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-ethylpyrrolidine-2-carboxylate
CID 132100006

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 164674605) is tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is C=CC(CC(C)C)N(CC(=O)OC(C)(C)C)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AQUNXZMMRUPJSY-GCSLORGYSA-N. The full InChI is InChI=1S/C25H42N2O5/c1-11-18-13-14-26(23(30)32-25(8,9)10)21(18)22(29)27(19(12-2)15-17(3)4)16-20(28)31-24(5,6)7/h11-12,17-19,21H,1-2,13-16H2,3-10H3/t18-,19?,21-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-ethenyl-2-[5-methylhex-1-en-3-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164674605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).