cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C19H30N2O5 — CID 90952546

IUPACcyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILES[2H]N1CC[C@@H](C[C@@H](C=CC(=O)OC2CCCC2)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H30N2O5/c1-19(2,3)26-18(24)21-14(12-13-10-11-20-17(13)23)8-9-16(22)25-15-6-4-5-7-15/h8-9,13-15H,4-7,10-12H2,1-3H3,(H,20,23)(H,21,24)/t13-,14+/m0/s1/i/hD
InChIKeyJMQHFEWQJCOTKR-VXPBFRQBSA-N
MW367.46 g/mol
LogP2.45
Rot. Bonds6

About cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 90952546) has the molecular formula C19H30N2O5 and a molecular weight of 367.46 g/mol. Its IUPAC name is cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Namecyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID90952546
Molecular FormulaC19H30N2O5
Molecular Weight367.46 g/mol
Exact Mass367.22
IUPAC Namecyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILES[2H]N1CC[C@@H](C[C@@H](C=CC(=O)OC2CCCC2)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H30N2O5/c1-19(2,3)26-18(24)21-14(12-13-10-11-20-17(13)23)8-9-16(22)25-15-6-4-5-7-15/h8-9,13-15H,4-7,10-12H2,1-3H3,(H,20,23)(H,21,24)/t13-,14+/m0/s1/i/hD
InChIKeyJMQHFEWQJCOTKR-VXPBFRQBSA-N
XLogP2.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-[(2S)-1-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-3-hydroxypropan-2-yl]carbamate
CID 59038106
tert-butyl N-[(1Z)-1-(2-oxooxolan-3-ylidene)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamate
CID 23559959
tert-butyl (Z)-4-cyclopentyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 175389662
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 71101291
benzene;ethyl (E)-4-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 143215530
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-phenylacetyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 5288161
methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 67023505
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 90952546) is cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is [2H]N1CC[C@@H](C[C@@H](C=CC(=O)OC2CCCC2)NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is JMQHFEWQJCOTKR-VXPBFRQBSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-19(2,3)26-18(24)21-14(12-13-10-11-20-17(13)23)8-9-16(22)25-15-6-4-5-7-15/h8-9,13-15H,4-7,10-12H2,1-3H3,(H,20,23)(H,21,24)/t13-,14+/m0/s1/i/hD.
What are the key properties of cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 367.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4S)-5-[(3S)-1-deuterio-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 90952546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).