(phenylmethoxyamino) (2S)-piperidine-2-carboxylate

C13H18N2O3 — CID 139413453

IUPAC(phenylmethoxyamino) (2S)-piperidine-2-carboxylate
SMILESO=C(ONOCc1ccccc1)[C@@H]1CCCCN1
InChIInChI=1S/C13H18N2O3/c16-13(12-8-4-5-9-14-12)18-15-17-10-11-6-2-1-3-7-11/h1-3,6-7,12,14-15H,4-5,8-10H2/t12-/m0/s1
InChIKeyQLYHXEURGLRXSL-LBPRGKRZSA-N
MW250.30 g/mol
LogP1.31
Rot. Bonds5

About (phenylmethoxyamino) (2S)-piperidine-2-carboxylate

(phenylmethoxyamino) (2S)-piperidine-2-carboxylate (PubChem CID 139413453) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (phenylmethoxyamino) (2S)-piperidine-2-carboxylate.

Molecular Properties

Compound Name(phenylmethoxyamino) (2S)-piperidine-2-carboxylate
PubChem CID139413453
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(phenylmethoxyamino) (2S)-piperidine-2-carboxylate
SMILESO=C(ONOCc1ccccc1)[C@@H]1CCCCN1
InChIInChI=1S/C13H18N2O3/c16-13(12-8-4-5-9-14-12)18-15-17-10-11-6-2-1-3-7-11/h1-3,6-7,12,14-15H,4-5,8-10H2/t12-/m0/s1
InChIKeyQLYHXEURGLRXSL-LBPRGKRZSA-N
XLogP1.31
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
(2R)-N'-phenylpiperidine-2-carbohydrazide
CID 124707340
phenyl(piperidin-2-yl)methanone
CID 19772085
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
(4-phenylmethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82550160
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
tert-butyl pyrrolidine-2-carboxylate;3-phenylmethoxypropan-1-ol
CID 142090896
2-phenoxyethyl (2R)-piperidine-2-carboxylate
CID 79034822
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934

Frequently Asked Questions

What is the IUPAC name of (phenylmethoxyamino) (2S)-piperidine-2-carboxylate?
The IUPAC name of (phenylmethoxyamino) (2S)-piperidine-2-carboxylate (CID 139413453) is (phenylmethoxyamino) (2S)-piperidine-2-carboxylate.
What is the SMILES notation for (phenylmethoxyamino) (2S)-piperidine-2-carboxylate?
The canonical SMILES for (phenylmethoxyamino) (2S)-piperidine-2-carboxylate is O=C(ONOCc1ccccc1)[C@@H]1CCCCN1.
What is the InChIKey of (phenylmethoxyamino) (2S)-piperidine-2-carboxylate?
The InChIKey is QLYHXEURGLRXSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-13(12-8-4-5-9-14-12)18-15-17-10-11-6-2-1-3-7-11/h1-3,6-7,12,14-15H,4-5,8-10H2/t12-/m0/s1.
What are the key properties of (phenylmethoxyamino) (2S)-piperidine-2-carboxylate?
(phenylmethoxyamino) (2S)-piperidine-2-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (phenylmethoxyamino) (2S)-piperidine-2-carboxylate is sourced from PubChem (CID 139413453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).