[(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid

C14H19N3O4 — CID 90272738

IUPAC[(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@H]1CCCC[C@@H]1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c18-14(19)16-12-7-3-2-6-11(12)15-9-10-5-1-4-8-13(10)17(20)21/h1,4-5,8,11-12,15-16H,2-3,6-7,9H2,(H,18,19)/t11-,12-/m0/s1
InChIKeyDCQPSVQZQCGVMX-RYUDHWBXSA-N
MW293.32 g/mol
LogP2.26
Rot. Bonds5

About [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid

[(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid (PubChem CID 90272738) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid
PubChem CID90272738
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@H]1CCCC[C@@H]1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c18-14(19)16-12-7-3-2-6-11(12)15-9-10-5-1-4-8-13(10)17(20)21/h1,4-5,8,11-12,15-16H,2-3,6-7,9H2,(H,18,19)/t11-,12-/m0/s1
InChIKeyDCQPSVQZQCGVMX-RYUDHWBXSA-N
XLogP2.26
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.26
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43730633
(2-nitrophenyl)methylcarbamic acid
CID 18621803
1-methyl-N-[(2-nitrophenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 119040628
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
N-[(2-nitrophenyl)methyl]-2-propylcyclopropan-1-amine
CID 103711632
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280308
N-[(2-nitrophenyl)methyl]adamantan-2-amine
CID 792005
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid (CID 90272738) is [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid is O=C(O)N[C@H]1CCCC[C@@H]1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid?
The InChIKey is DCQPSVQZQCGVMX-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-14(19)16-12-7-3-2-6-11(12)15-9-10-5-1-4-8-13(10)17(20)21/h1,4-5,8,11-12,15-16H,2-3,6-7,9H2,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid?
[(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid has a molecular weight of 293.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(2-nitrophenyl)methylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 90272738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).