trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate

C20H33NO3 — CID 10664541

IUPACtrans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
SMILESC/C=C/CCC[C@]1(C(=O)OC)CCC[C@H]1[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C20H33NO3/c1-4-5-6-7-12-20(19(23)24-3)13-10-11-17(20)16(2)18(22)21-14-8-9-15-21/h4-5,16-17H,6-15H2,1-3H3/b5-4+/t16-,17-,20-/m0/s1
InChIKeyIASJCXVXGXUFIU-UWKLHEQASA-N
MW335.49 g/mol
LogP3.95
Rot. Bonds7

About trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate

trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate (PubChem CID 10664541) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
PubChem CID10664541
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Nametrans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
SMILESC/C=C/CCC[C@]1(C(=O)OC)CCC[C@H]1[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C20H33NO3/c1-4-5-6-7-12-20(19(23)24-3)13-10-11-17(20)16(2)18(22)21-14-8-9-15-21/h4-5,16-17H,6-15H2,1-3H3/b5-4+/t16-,17-,20-/m0/s1
InChIKeyIASJCXVXGXUFIU-UWKLHEQASA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[(1R)-1-(piperidine-1-carbonyl)cyclopent-2-en-1-yl]butanoate
CID 13775361
(2S)-2-[(1S,2S)-2-[(E)-hex-4-enyl]-2-(hydroxymethyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
CID 10494966
(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-(5-methylhex-4-enyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
CID 10496025
(2S)-2-[(1S,2S)-2-[(Z)-hex-4-enyl]-2-(hydroxymethyl)cyclopentyl]-1-pyrrolidin-1-ylpropan-1-one
CID 10542784
trans-methyl (1S,2S)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-pent-4-enylcyclopentane-1-carboxylate
CID 10591880
trans-methyl (1S,2S)-1-[(Z)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10616800
trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)cyclopentane-1-carboxylate
CID 10641698
trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10760260
Methyl 5-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3,3-dimethyl-5-oxopentanoate
CID 75483233
Methyl 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1-pent-4-enylcyclopentane-1-carboxylate
CID 85197613
methyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate
CID 97335374
methyl 5-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,3-dimethyl-5-oxopentanoate
CID 97335375

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate (CID 10664541) is trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate is C/C=C/CCC[C@]1(C(=O)OC)CCC[C@H]1[C@H](C)C(=O)N1CCCC1.
What is the InChIKey of trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
The InChIKey is IASJCXVXGXUFIU-UWKLHEQASA-N. The full InChI is InChI=1S/C20H33NO3/c1-4-5-6-7-12-20(19(23)24-3)13-10-11-17(20)16(2)18(22)21-14-8-9-15-21/h4-5,16-17H,6-15H2,1-3H3/b5-4+/t16-,17-,20-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 10664541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).