methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate

C19H24ClN3O5 — CID 133369236

IUPACmethyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCN(C(=O)C3CCCCC3)C2)cc1Cl
InChIInChI=1S/C19H24ClN3O5/c1-28-19(25)14-9-17(23(26)27)16(10-15(14)20)21-13-7-8-22(11-13)18(24)12-5-3-2-4-6-12/h9-10,12-13,21H,2-8,11H2,1H3
InChIKeyOUVJBAHRDSTUEH-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate

methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate (PubChem CID 133369236) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
PubChem CID133369236
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Namemethyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCN(C(=O)C3CCCCC3)C2)cc1Cl
InChIInChI=1S/C19H24ClN3O5/c1-28-19(25)14-9-17(23(26)27)16(10-15(14)20)21-13-7-8-22(11-13)18(24)12-5-3-2-4-6-12/h9-10,12-13,21H,2-8,11H2,1H3
InChIKeyOUVJBAHRDSTUEH-UHFFFAOYSA-N
XLogP3.63
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.63
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

methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032
cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
CID 133492676
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide
CID 100679525
3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
CID 120550986
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
[3-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 133367003
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate (CID 133369236) is methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(NC2CCN(C(=O)C3CCCCC3)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
The InChIKey is OUVJBAHRDSTUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5/c1-28-19(25)14-9-17(23(26)27)16(10-15(14)20)21-13-7-8-22(11-13)18(24)12-5-3-2-4-6-12/h9-10,12-13,21H,2-8,11H2,1H3.
What are the key properties of methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate has a molecular weight of 409.87 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate is sourced from PubChem (CID 133369236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).