ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate

C21H31NO5 — CID 134948434

IUPACethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1([C@H](C#CC2CCCC2)NC(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C21H31NO5/c1-5-26-18(24)21(14-8-11-17(21)23)16(13-12-15-9-6-7-10-15)22-19(25)27-20(2,3)4/h15-16H,5-11,14H2,1-4H3,(H,22,25)/t16-,21-/m0/s1
InChIKeyKRNWGCRZIDTVFV-KKSFZXQISA-N
MW377.48 g/mol
LogP3.38
Rot. Bonds4

About ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate

ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 134948434) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate
PubChem CID134948434
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1([C@H](C#CC2CCCC2)NC(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C21H31NO5/c1-5-26-18(24)21(14-8-11-17(21)23)16(13-12-15-9-6-7-10-15)22-19(25)27-20(2,3)4/h15-16H,5-11,14H2,1-4H3,(H,22,25)/t16-,21-/m0/s1
InChIKeyKRNWGCRZIDTVFV-KKSFZXQISA-N
XLogP3.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 122379649
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
tert-butyl 1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxocyclopentane-1-carboxylate
CID 102076053
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
ethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclohexane-1-carboxylate
CID 102072144
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
tert-butyl (1R)-2-oxo-1-(4-oxopentan-2-yl)cyclopentane-1-carboxylate
CID 11230967

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate (CID 134948434) is ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)[C@]1([C@H](C#CC2CCCC2)NC(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is KRNWGCRZIDTVFV-KKSFZXQISA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-26-18(24)21(14-8-11-17(21)23)16(13-12-15-9-6-7-10-15)22-19(25)27-20(2,3)4/h15-16H,5-11,14H2,1-4H3,(H,22,25)/t16-,21-/m0/s1.
What are the key properties of ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate?
ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[(1S)-3-cyclopentyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-ynyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134948434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).