[(S)-azido(phenyl)methyl] cyclopentanecarboxylate

C13H15N3O2 — CID 157239990

IUPAC[(S)-azido(phenyl)methyl] cyclopentanecarboxylate
SMILES[N-]=[N+]=N[C@@H](OC(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C13H15N3O2/c14-16-15-12(10-6-2-1-3-7-10)18-13(17)11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2/t12-/m0/s1
InChIKeyAVCDHBQSELDWFN-LBPRGKRZSA-N
MW245.28 g/mol
LogP3.73
Rot. Bonds4

About [(S)-azido(phenyl)methyl] cyclopentanecarboxylate

[(S)-azido(phenyl)methyl] cyclopentanecarboxylate (PubChem CID 157239990) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(S)-azido(phenyl)methyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(S)-azido(phenyl)methyl] cyclopentanecarboxylate
PubChem CID157239990
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name[(S)-azido(phenyl)methyl] cyclopentanecarboxylate
SMILES[N-]=[N+]=N[C@@H](OC(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C13H15N3O2/c14-16-15-12(10-6-2-1-3-7-10)18-13(17)11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2/t12-/m0/s1
InChIKeyAVCDHBQSELDWFN-LBPRGKRZSA-N
XLogP3.73
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzhydryl cyclohexanecarboxylate
CID 11254888
benzhydryl cyclobutanecarboxylate
CID 134016551
[(R)-phenyl(pyridin-2-yl)methyl] cyclobutanecarboxylate
CID 95916441
hydron;phenyl cycloheptanecarboxylate
CID 174768034
[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
CID 155402407
1-cyclohexyl-3-hydroxy-2-phenylpropan-1-one
CID 171934096
azido(phenyl)methanol
CID 59611949
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
2-amino-1-cyclohexyl-2-phenylethanone
CID 116551119
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
N-[(2S)-2-hydroxy-2-phenylethyl]cyclopentanecarboxamide
CID 93032915
cyclohexanecarboxylic acid;(1R)-1-phenylethanamine
CID 129012028

Frequently Asked Questions

What is the IUPAC name of [(S)-azido(phenyl)methyl] cyclopentanecarboxylate?
The IUPAC name of [(S)-azido(phenyl)methyl] cyclopentanecarboxylate (CID 157239990) is [(S)-azido(phenyl)methyl] cyclopentanecarboxylate.
What is the SMILES notation for [(S)-azido(phenyl)methyl] cyclopentanecarboxylate?
The canonical SMILES for [(S)-azido(phenyl)methyl] cyclopentanecarboxylate is [N-]=[N+]=N[C@@H](OC(=O)C1CCCC1)c1ccccc1.
What is the InChIKey of [(S)-azido(phenyl)methyl] cyclopentanecarboxylate?
The InChIKey is AVCDHBQSELDWFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-16-15-12(10-6-2-1-3-7-10)18-13(17)11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2/t12-/m0/s1.
What are the key properties of [(S)-azido(phenyl)methyl] cyclopentanecarboxylate?
[(S)-azido(phenyl)methyl] cyclopentanecarboxylate has a molecular weight of 245.28 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-azido(phenyl)methyl] cyclopentanecarboxylate is sourced from PubChem (CID 157239990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).