2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid

C20H22ClN3O5 — CID 170330265

IUPAC2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid
SMILESO=C1NC(=O)C2(CC(C(=O)NC(C(=O)O)(c3cccc(Cl)c3)C3CCCC3)C2)N1
InChIInChI=1S/C20H22ClN3O5/c21-14-7-3-6-13(8-14)20(17(27)28,12-4-1-2-5-12)23-15(25)11-9-19(10-11)16(26)22-18(29)24-19/h3,6-8,11-12H,1-2,4-5,9-10H2,(H,23,25)(H,27,28)(H2,22,24,26,29)
InChIKeyUUZXUZYENNEUKO-UHFFFAOYSA-N
MW419.87 g/mol
LogP1.91
Rot. Bonds5

About 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid

2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid (PubChem CID 170330265) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid
PubChem CID170330265
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid
SMILESO=C1NC(=O)C2(CC(C(=O)NC(C(=O)O)(c3cccc(Cl)c3)C3CCCC3)C2)N1
InChIInChI=1S/C20H22ClN3O5/c21-14-7-3-6-13(8-14)20(17(27)28,12-4-1-2-5-12)23-15(25)11-9-19(10-11)16(26)22-18(29)24-19/h3,6-8,11-12H,1-2,4-5,9-10H2,(H,23,25)(H,27,28)(H2,22,24,26,29)
InChIKeyUUZXUZYENNEUKO-UHFFFAOYSA-N
XLogP1.91
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-(3-chlorophenyl)-cyano-cyclopentylmethyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
CID 170330187
N-[cyclopentyl-(3,4-dichlorophenyl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
CID 170580794
1-(3-chlorophenyl)-1-cyclohexylethanol
CID 43810110
2-[2-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185997
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
1-(3-chlorophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanol
CID 79899151
2-cyclopentyl-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 10515617
2-(cycloheptanecarbonylamino)-2-phenylpropanoic acid
CID 62586316
2-(3-chlorophenyl)-1-(cyclopentylamino)propan-2-ol
CID 119107466
tert-butyl N-[(3-chlorophenyl)-cyclohexyl-(2-phenylethylamino)methyl]carbamate
CID 90786978
N-[2-(2,4-dichlorophenyl)propan-2-yl]cyclohexanecarboxamide
CID 110441759
N-[2-(3-chlorophenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
CID 110461441

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid (CID 170330265) is 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid is O=C1NC(=O)C2(CC(C(=O)NC(C(=O)O)(c3cccc(Cl)c3)C3CCCC3)C2)N1.
What is the InChIKey of 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid?
The InChIKey is UUZXUZYENNEUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c21-14-7-3-6-13(8-14)20(17(27)28,12-4-1-2-5-12)23-15(25)11-9-19(10-11)16(26)22-18(29)24-19/h3,6-8,11-12H,1-2,4-5,9-10H2,(H,23,25)(H,27,28)(H2,22,24,26,29).
What are the key properties of 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid?
2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid has a molecular weight of 419.87 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-cyclopentyl-2-[(6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 170330265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).