[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C21H27N3O5 — CID 7908616

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2[C@H](C)CC)C1
InChIInChI=1S/C21H27N3O5/c1-4-10-22-21(28)23-18(25)13-29-20(27)15-11-19(26)24(12-15)17-9-7-6-8-16(17)14(3)5-2/h4,6-9,14-15H,1,5,10-13H2,2-3H3,(H2,22,23,25,28)/t14-,15-/m1/s1
InChIKeyKPMWDAQIUDJMCC-HUUCEWRRSA-N
MW401.46 g/mol
LogP2.11
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7908616) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7908616
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2[C@H](C)CC)C1
InChIInChI=1S/C21H27N3O5/c1-4-10-22-21(28)23-18(25)13-29-20(27)15-11-19(26)24(12-15)17-9-7-6-8-16(17)14(3)5-2/h4,6-9,14-15H,1,5,10-13H2,2-3H3,(H2,22,23,25,28)/t14-,15-/m1/s1
InChIKeyKPMWDAQIUDJMCC-HUUCEWRRSA-N
XLogP2.11
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572361
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903767
[2-(benzylamino)-2-oxoethyl] (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908723
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8881538
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798856
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908539
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572607
[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572526
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908542
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798726
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824461
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824462

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 7908616) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is C=CCNC(=O)NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2[C@H](C)CC)C1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KPMWDAQIUDJMCC-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-10-22-21(28)23-18(25)13-29-20(27)15-11-19(26)24(12-15)17-9-7-6-8-16(17)14(3)5-2/h4,6-9,14-15H,1,5,10-13H2,2-3H3,(H2,22,23,25,28)/t14-,15-/m1/s1.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7908616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).