3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid

C19H23N3O6 — CID 120550986

IUPAC3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC2CCN(C(=O)C3CCCCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6/c23-17(13-8-14(19(25)26)10-16(9-13)22(27)28)20-15-6-7-21(11-15)18(24)12-4-2-1-3-5-12/h8-10,12,15H,1-7,11H2,(H,20,23)(H,25,26)
InChIKeyRLNGWLVYDZSGPU-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.20
Rot. Bonds5

About 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid

3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 120550986) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
PubChem CID120550986
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC2CCN(C(=O)C3CCCCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6/c23-17(13-8-14(19(25)26)10-16(9-13)22(27)28)20-15-6-7-21(11-15)18(24)12-4-2-1-3-5-12/h8-10,12,15H,1-7,11H2,(H,20,23)(H,25,26)
InChIKeyRLNGWLVYDZSGPU-UHFFFAOYSA-N
XLogP2.20
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.20
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

3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
CID 133492676
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
5-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 120550990
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 126780268
5-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119163910
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 119046202
N-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-methyl-6-nitrobenzamide
CID 100679525
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-4-(1,2,4-oxadiazol-3-yl)benzamide
CID 126795752
cyclopentyl-[3-[(6-nitroquinolin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 133366889
N-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 95051673

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid (CID 120550986) is 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid is O=C(O)c1cc(C(=O)NC2CCN(C(=O)C3CCCCC3)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid?
The InChIKey is RLNGWLVYDZSGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c23-17(13-8-14(19(25)26)10-16(9-13)22(27)28)20-15-6-7-21(11-15)18(24)12-4-2-1-3-5-12/h8-10,12,15H,1-7,11H2,(H,20,23)(H,25,26).
What are the key properties of 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid?
3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 389.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 120550986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).