(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid

C17H23N3O6 — CID 67512872

IUPAC(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCc1cc(O)c([N+](=O)[O-])cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C17H23N3O6/c1-10(2)19(12-5-4-6-18(9-12)17(23)24)16(22)13-8-14(20(25)26)15(21)7-11(13)3/h7-8,10,12,21H,4-6,9H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyMRRKUSAOKFWOGP-GFCCVEGCSA-N
MW365.39 g/mol
LogP2.60
Rot. Bonds4

About (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67512872) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67512872
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCc1cc(O)c([N+](=O)[O-])cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C17H23N3O6/c1-10(2)19(12-5-4-6-18(9-12)17(23)24)16(22)13-8-14(20(25)26)15(21)7-11(13)3/h7-8,10,12,21H,4-6,9H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyMRRKUSAOKFWOGP-GFCCVEGCSA-N
XLogP2.60
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.60
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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Launch Full Analysis

Related Compounds

4-hydroxy-2-methyl-5-nitro-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 143821163
tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 58376495
2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid
CID 67547830
tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
(3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67512504
N-cyclohexyl-4-(cyclopropylamino)-5-nitro-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 58376522
(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67332951
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid
CID 122067377
(3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67331135
tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 59223824
(3R)-3-[[1-ethyl-3-(4-methoxybutyl)-2-oxo-6-(trifluoromethyl)benzimidazole-5-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67331909

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67512872) is (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid is Cc1cc(O)c([N+](=O)[O-])cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is MRRKUSAOKFWOGP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-10(2)19(12-5-4-6-18(9-12)17(23)24)16(22)13-8-14(20(25)26)15(21)7-11(13)3/h7-8,10,12,21H,4-6,9H2,1-3H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67512872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).