cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C21H28N2O4 — CID 120675294

IUPACcis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCCC(C)c1ccccc1N1CC(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)CC1=O
InChIInChI=1S/C21H28N2O4/c1-3-13(2)17-6-4-5-7-18(17)23-12-15(11-19(23)24)20(25)22-16-9-8-14(10-16)21(26)27/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)(H,26,27)/t13?,14-,15?,16+/m0/s1
InChIKeyROYPDIZYGGXWJA-BHDPWAOGSA-N
MW372.47 g/mol
LogP2.92
Rot. Bonds6

About cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675294) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675294
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namecis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCCC(C)c1ccccc1N1CC(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)CC1=O
InChIInChI=1S/C21H28N2O4/c1-3-13(2)17-6-4-5-7-18(17)23-12-15(11-19(23)24)20(25)22-16-9-8-14(10-16)21(26)27/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)(H,26,27)/t13?,14-,15?,16+/m0/s1
InChIKeyROYPDIZYGGXWJA-BHDPWAOGSA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[2-[(2R)-butan-2-yl]phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 27536786
1-(2-butan-2-ylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119387824
1-(2-butan-2-ylphenyl)-N-(1-hydroxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78856916
1-(2-butan-2-ylphenyl)-N-(2-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42989600
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8839338
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30244943
(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
1-(2-butan-2-ylphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335340
methyl 2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 55343911
4-[(1-naphthalen-1-yl-5-oxopyrrolidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230120
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922406

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120675294) is cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is CCC(C)c1ccccc1N1CC(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)CC1=O.
What is the InChIKey of cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ROYPDIZYGGXWJA-BHDPWAOGSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-13(2)17-6-4-5-7-18(17)23-12-15(11-19(23)24)20(25)22-16-9-8-14(10-16)21(26)27/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)(H,26,27)/t13?,14-,15?,16+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).