(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid

C12H14BrN3O5 — CID 141359775

IUPAC(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2ccc(Br)cc2[N+](=O)[O-])[C@@H](O)C1
InChIInChI=1S/C12H14BrN3O5/c13-7-1-2-8(10(5-7)16(20)21)14-9-3-4-15(12(18)19)6-11(9)17/h1-2,5,9,11,14,17H,3-4,6H2,(H,18,19)/t9-,11-/m0/s1
InChIKeyBYPLOVACRAMWKI-ONGXEEELSA-N
MW360.16 g/mol
LogP1.88
Rot. Bonds3

About (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid

(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid (PubChem CID 141359775) has the molecular formula C12H14BrN3O5 and a molecular weight of 360.16 g/mol. Its IUPAC name is (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
PubChem CID141359775
Molecular FormulaC12H14BrN3O5
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2ccc(Br)cc2[N+](=O)[O-])[C@@H](O)C1
InChIInChI=1S/C12H14BrN3O5/c13-7-1-2-8(10(5-7)16(20)21)14-9-3-4-15(12(18)19)6-11(9)17/h1-2,5,9,11,14,17H,3-4,6H2,(H,18,19)/t9-,11-/m0/s1
InChIKeyBYPLOVACRAMWKI-ONGXEEELSA-N
XLogP1.88
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 51.88
H-Bond Donors ≤ 53
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'}

Analyze (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
CID 67336014
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
CID 131729090
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43791212
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2959932

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid (CID 141359775) is (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2ccc(Br)cc2[N+](=O)[O-])[C@@H](O)C1.
What is the InChIKey of (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid?
The InChIKey is BYPLOVACRAMWKI-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14BrN3O5/c13-7-1-2-8(10(5-7)16(20)21)14-9-3-4-15(12(18)19)6-11(9)17/h1-2,5,9,11,14,17H,3-4,6H2,(H,18,19)/t9-,11-/m0/s1.
What are the key properties of (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid?
(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid has a molecular weight of 360.16 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 141359775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).