ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate

C19H27N3O4 — CID 141172781

IUPACethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1N[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H27N3O4/c1-2-26-19(23)14-8-7-11-17(22(24)25)18(14)20-15-9-3-4-10-16(15)21-12-5-6-13-21/h7-8,11,15-16,20H,2-6,9-10,12-13H2,1H3/t15-,16-/m0/s1
InChIKeyBVQXSDMKFKHXFL-HOTGVXAUSA-N
MW361.44 g/mol
LogP3.59
Rot. Bonds6

About ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate

ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate (PubChem CID 141172781) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate
PubChem CID141172781
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1N[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H27N3O4/c1-2-26-19(23)14-8-7-11-17(22(24)25)18(14)20-15-9-3-4-10-16(15)21-12-5-6-13-21/h7-8,11,15-16,20H,2-6,9-10,12-13H2,1H3/t15-,16-/m0/s1
InChIKeyBVQXSDMKFKHXFL-HOTGVXAUSA-N
XLogP3.59
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

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CID 63077089
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CID 2985503
ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate
CID 69150254
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
CID 115679070
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid
CID 115932471
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
CID 114111177
trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
CID 102738826
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate?
The IUPAC name of ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate (CID 141172781) is ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate.
What is the SMILES notation for ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate?
The canonical SMILES for ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate is CCOC(=O)c1cccc([N+](=O)[O-])c1N[C@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate?
The InChIKey is BVQXSDMKFKHXFL-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-26-19(23)14-8-7-11-17(22(24)25)18(14)20-15-9-3-4-10-16(15)21-12-5-6-13-21/h7-8,11,15-16,20H,2-6,9-10,12-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate?
ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate has a molecular weight of 361.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate is sourced from PubChem (CID 141172781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).