trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate

C21H35NO3 — CID 10760260

IUPACtrans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CCCC=C(C)C)CCC[C@H]1[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C21H35NO3/c1-16(2)10-5-6-12-21(20(24)25-4)13-9-11-18(21)17(3)19(23)22-14-7-8-15-22/h10,17-18H,5-9,11-15H2,1-4H3/t17-,18-,21-/m0/s1
InChIKeyPCZAEJXLRUFSHY-WFXMLNOXSA-N
MW349.52 g/mol
LogP4.34
Rot. Bonds7

About trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate

trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate (PubChem CID 10760260) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
PubChem CID10760260
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Nametrans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(CCCC=C(C)C)CCC[C@H]1[C@H](C)C(=O)N1CCCC1
InChIInChI=1S/C21H35NO3/c1-16(2)10-5-6-12-21(20(24)25-4)13-9-11-18(21)17(3)19(23)22-14-7-8-15-22/h10,17-18H,5-9,11-15H2,1-4H3/t17-,18-,21-/m0/s1
InChIKeyPCZAEJXLRUFSHY-WFXMLNOXSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.34
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

(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 (1S,2S)-1-[(E)-hex-4-enyl]-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate
CID 10664541
Methyl 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1-pent-4-enylcyclopentane-1-carboxylate
CID 85197613

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate (CID 10760260) is trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate is COC(=O)[C@@]1(CCCC=C(C)C)CCC[C@H]1[C@H](C)C(=O)N1CCCC1.
What is the InChIKey of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
The InChIKey is PCZAEJXLRUFSHY-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H35NO3/c1-16(2)10-5-6-12-21(20(24)25-4)13-9-11-18(21)17(3)19(23)22-14-7-8-15-22/h10,17-18H,5-9,11-15H2,1-4H3/t17-,18-,21-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate?
trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate has a molecular weight of 349.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-(5-methylhex-4-enyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 10760260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).