2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid

C16H20ClN3O6 — CID 122061727

IUPAC2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2c(Cl)cc([N+](=O)[O-])cc2C(=O)OC)C1
InChIInChI=1S/C16H20ClN3O6/c1-3-19(8-14(21)22)10-4-9(5-10)18-15-12(16(23)26-2)6-11(20(24)25)7-13(15)17/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,21,22)
InChIKeyZTMAMPNIYZGWAI-UHFFFAOYSA-N
MW385.80 g/mol
LogP2.38
Rot. Bonds8

About 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122061727) has the molecular formula C16H20ClN3O6 and a molecular weight of 385.80 g/mol. Its IUPAC name is 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122061727
Molecular FormulaC16H20ClN3O6
Molecular Weight385.80 g/mol
Exact Mass385.10
IUPAC Name2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2c(Cl)cc([N+](=O)[O-])cc2C(=O)OC)C1
InChIInChI=1S/C16H20ClN3O6/c1-3-19(8-14(21)22)10-4-9(5-10)18-15-12(16(23)26-2)6-11(20(24)25)7-13(15)17/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,21,22)
InChIKeyZTMAMPNIYZGWAI-UHFFFAOYSA-N
XLogP2.38
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061868
2-[ethyl-[3-[2-(methylcarbamoyl)-4-nitroanilino]cyclobutyl]amino]acetic acid
CID 122061945
2-[ethyl-[3-(2-methyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122062077
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062067
1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
CID 106891740
2-[[3-[(3-chloro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062041
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
2-[[3-[(6,7-dichloroquinoxalin-2-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061780
2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026291
2-[ethyl-[3-[(3-methoxy-4-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092361
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid (CID 122061727) is 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(Nc2c(Cl)cc([N+](=O)[O-])cc2C(=O)OC)C1.
What is the InChIKey of 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is ZTMAMPNIYZGWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O6/c1-3-19(8-14(21)22)10-4-9(5-10)18-15-12(16(23)26-2)6-11(20(24)25)7-13(15)17/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 385.80 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122061727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).