4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid

C16H21N3O6 — CID 119251285

IUPAC4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C16H21N3O6/c20-14(18-10-7-16(23,8-11-18)15(21)22)2-1-9-17-12-3-5-13(6-4-12)19(24)25/h3-6,17,23H,1-2,7-11H2,(H,21,22)
InChIKeyUHHYTJNKSZMTPL-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.23
Rot. Bonds7

About 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid

4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid (PubChem CID 119251285) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
PubChem CID119251285
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C16H21N3O6/c20-14(18-10-7-16(23,8-11-18)15(21)22)2-1-9-17-12-3-5-13(6-4-12)19(24)25/h3-6,17,23H,1-2,7-11H2,(H,21,22)
InChIKeyUHHYTJNKSZMTPL-UHFFFAOYSA-N
XLogP1.23
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271
(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950694
5-(4-nitroanilino)pentanoic acid
CID 28972234
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
6-(4-nitroanilino)hexanoic acid
CID 15992782
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
N-(1-ethylpyrazol-4-yl)-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxamide
CID 86973524

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid (CID 119251285) is 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid is O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid?
The InChIKey is UHHYTJNKSZMTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c20-14(18-10-7-16(23,8-11-18)15(21)22)2-1-9-17-12-3-5-13(6-4-12)19(24)25/h3-6,17,23H,1-2,7-11H2,(H,21,22).
What are the key properties of 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid?
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119251285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).