N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide

C13H16N2O4 — CID 51716100

IUPACN-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
SMILESO=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1CCC1
InChIInChI=1S/C13H16N2O4/c16-12(8-14-13(17)10-2-1-3-10)9-4-6-11(7-5-9)15(18)19/h4-7,10,12,16H,1-3,8H2,(H,14,17)/t12-/m1/s1
InChIKeyBORDTLDWOQHRRS-GFCCVEGCSA-N
MW264.28 g/mol
LogP1.54
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide

N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide (PubChem CID 51716100) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
PubChem CID51716100
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
SMILESO=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1CCC1
InChIInChI=1S/C13H16N2O4/c16-12(8-14-13(17)10-2-1-3-10)9-4-6-11(7-5-9)15(18)19/h4-7,10,12,16H,1-3,8H2,(H,14,17)/t12-/m1/s1
InChIKeyBORDTLDWOQHRRS-GFCCVEGCSA-N
XLogP1.54
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide 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

N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
N-[(2S)-2-hydroxy-2-phenylethyl]cyclopentanecarboxamide
CID 93032915
(3R)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784230
(3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784232
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4661755
2-[[2-(hydroxymethyl)cyclopentyl]amino]-1-(4-nitrophenyl)ethanol
CID 106360676
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 100851403
2-[(2-methoxycyclopentyl)amino]-1-(4-nitrophenyl)ethanol
CID 115344969
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
1-(3-fluoro-4-methylphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42939894

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide (CID 51716100) is N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide is O=C(NC[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1CCC1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide?
The InChIKey is BORDTLDWOQHRRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(8-14-13(17)10-2-1-3-10)9-4-6-11(7-5-9)15(18)19/h4-7,10,12,16H,1-3,8H2,(H,14,17)/t12-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide?
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide has a molecular weight of 264.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 51716100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).