2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid

C14H18N2O4 — CID 60833489

IUPAC2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C14H18N2O4/c17-14(18)10-15(12-5-1-2-6-12)9-11-4-3-7-13(8-11)16(19)20/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,17,18)
InChIKeyLLDSRTGBYYNBLM-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.42
Rot. Bonds6

About 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid

2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid (PubChem CID 60833489) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
PubChem CID60833489
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C14H18N2O4/c17-14(18)10-15(12-5-1-2-6-12)9-11-4-3-7-13(8-11)16(19)20/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,17,18)
InChIKeyLLDSRTGBYYNBLM-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopentyl-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 65058788
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122018507
N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650369
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
2-[cycloheptyl(pyridin-3-ylmethyl)amino]acetic acid
CID 46993000
N-cyclopentyl-2-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 122145985
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
2-amino-N-cyclopropyl-N-[(3-nitrophenyl)methyl]-2-phenylacetamide
CID 86784319
(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 61165078
2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 88625896

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid (CID 60833489) is 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1cccc([N+](=O)[O-])c1)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is LLDSRTGBYYNBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-14(18)10-15(12-5-1-2-6-12)9-11-4-3-7-13(8-11)16(19)20/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,17,18).
What are the key properties of 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid?
2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[(3-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 60833489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).