2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid

C17H23N3O5 — CID 122061197

IUPAC2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(NC2CC(N(CC(=O)O)CC3CC3)C2)c1
InChIInChI=1S/C17H23N3O5/c1-25-14-4-5-16(20(23)24)15(8-14)18-12-6-13(7-12)19(10-17(21)22)9-11-2-3-11/h4-5,8,11-13,18H,2-3,6-7,9-10H2,1H3,(H,21,22)
InChIKeyBEJCLYXCJMUVDO-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.34
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid (PubChem CID 122061197) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
PubChem CID122061197
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(NC2CC(N(CC(=O)O)CC3CC3)C2)c1
InChIInChI=1S/C17H23N3O5/c1-25-14-4-5-16(20(23)24)15(8-14)18-12-6-13(7-12)19(10-17(21)22)9-11-2-3-11/h4-5,8,11-13,18H,2-3,6-7,9-10H2,1H3,(H,21,22)
InChIKeyBEJCLYXCJMUVDO-UHFFFAOYSA-N
XLogP2.34
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305
2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061350
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[cyclopropylmethyl-[3-[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086504
N-(5-methoxy-2-nitrophenyl)oxolan-3-amine
CID 80714205
2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061151

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid (CID 122061197) is 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid is COc1ccc([N+](=O)[O-])c(NC2CC(N(CC(=O)O)CC3CC3)C2)c1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid?
The InChIKey is BEJCLYXCJMUVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-25-14-4-5-16(20(23)24)15(8-14)18-12-6-13(7-12)19(10-17(21)22)9-11-2-3-11/h4-5,8,11-13,18H,2-3,6-7,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).