cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

C15H18N2O6 — CID 120678076

IUPACcis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-2-23-13-6-4-9(8-12(13)17(21)22)14(18)16-11-5-3-10(7-11)15(19)20/h4,6,8,10-11H,2-3,5,7H2,1H3,(H,16,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyREXCFYMDFUZSFF-MNOVXSKESA-N
MW322.32 g/mol
LogP1.98
Rot. Bonds6

About cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120678076) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120678076
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namecis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-2-23-13-6-4-9(8-12(13)17(21)22)14(18)16-11-5-3-10(7-11)15(19)20/h4,6,8,10-11H,2-3,5,7H2,1H3,(H,16,18)(H,19,20)/t10-,11+/m1/s1
InChIKeyREXCFYMDFUZSFF-MNOVXSKESA-N
XLogP1.98
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.98
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

cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848
cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321375
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120555572
4-ethoxy-N-(2-methylpiperidin-3-yl)-3-nitrobenzamide;hydrochloride
CID 120577814
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
CID 51953657
cis-(1S,3R)-3-[(2-ethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120677160
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 120678076) is cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is CCOc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is REXCFYMDFUZSFF-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18N2O6/c1-2-23-13-6-4-9(8-12(13)17(21)22)14(18)16-11-5-3-10(7-11)15(19)20/h4,6,8,10-11H,2-3,5,7H2,1H3,(H,16,18)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).