cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid

C16H20N2O6 — CID 97234210

IUPACcis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESCOc1cc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-24-14-9-10(7-8-13(14)18(22)23)15(19)17-12-6-4-2-3-5-11(12)16(20)21/h7-9,11-12H,2-6H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyVTJLHPGWTAAQMT-NEPJUHHUSA-N
MW336.34 g/mol
LogP2.37
Rot. Bonds5

About cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid

cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 97234210) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID97234210
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namecis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESCOc1cc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-24-14-9-10(7-8-13(14)18(22)23)15(19)17-12-6-4-2-3-5-11(12)16(20)21/h7-9,11-12H,2-6H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyVTJLHPGWTAAQMT-NEPJUHHUSA-N
XLogP2.37
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-aminocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783797
N-(2-bromocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783556
2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813719
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 82780893
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid (CID 97234210) is cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid is COc1cc(C(=O)N[C@H]2CCCCC[C@H]2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is VTJLHPGWTAAQMT-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-24-14-9-10(7-8-13(14)18(22)23)15(19)17-12-6-4-2-3-5-11(12)16(20)21/h7-9,11-12H,2-6H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 97234210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).