[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C23H29N3O4 — CID 8572607

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)NC2(C#N)CCCC2)CC1=O
InChIInChI=1S/C23H29N3O4/c1-3-16(2)18-8-4-5-9-19(18)26-13-17(12-21(26)28)22(29)30-14-20(27)25-23(15-24)10-6-7-11-23/h4-5,8-9,16-17H,3,6-7,10-14H2,1-2H3,(H,25,27)/t16-,17-/m1/s1
InChIKeyMFHWTKRDHPDAQQ-IAGOWNOFSA-N
MW411.50 g/mol
LogP3.05
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 8572607) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID8572607
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)NC2(C#N)CCCC2)CC1=O
InChIInChI=1S/C23H29N3O4/c1-3-16(2)18-8-4-5-9-19(18)26-13-17(12-21(26)28)22(29)30-14-20(27)25-23(15-24)10-6-7-11-23/h4-5,8-9,16-17H,3,6-7,10-14H2,1-2H3,(H,25,27)/t16-,17-/m1/s1
InChIKeyMFHWTKRDHPDAQQ-IAGOWNOFSA-N
XLogP3.05
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572526
[2-(benzylamino)-2-oxoethyl] (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908723
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871328
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572361
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892312
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908616
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908539
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903767
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908542
[2-(3,4-difluorophenyl)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908579
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
1-(2-butan-2-ylphenyl)-N-[2-(ethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 86908073

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 8572607) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)NC2(C#N)CCCC2)CC1=O.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MFHWTKRDHPDAQQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-16(2)18-8-4-5-9-19(18)26-13-17(12-21(26)28)22(29)30-14-20(27)25-23(15-24)10-6-7-11-23/h4-5,8-9,16-17H,3,6-7,10-14H2,1-2H3,(H,25,27)/t16-,17-/m1/s1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8572607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).