benzyl (2S)-2-formylpiperidine-1-carboxylate

C14H17NO3 — CID 10900960

IUPACbenzyl (2S)-2-formylpiperidine-1-carboxylate
SMILESO=C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c16-10-13-8-4-5-9-15(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2/t13-/m0/s1
InChIKeyDIFLGEVEAZQPMO-ZDUSSCGKSA-N
MW247.29 g/mol
LogP2.38
Rot. Bonds3

About benzyl (2S)-2-formylpiperidine-1-carboxylate

benzyl (2S)-2-formylpiperidine-1-carboxylate (PubChem CID 10900960) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (2S)-2-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-formylpiperidine-1-carboxylate
PubChem CID10900960
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (2S)-2-formylpiperidine-1-carboxylate
SMILESO=C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO3/c16-10-13-8-4-5-9-15(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2/t13-/m0/s1
InChIKeyDIFLGEVEAZQPMO-ZDUSSCGKSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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1-Carbobenzoxy-4-piperidinecarboxylic Acid
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CID 643496
1-Carbobenzoxy-2-piperidinecarboxylic Acid
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(S)-1-N-Cbz-prolinamide
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Cbz-L-Phenylalaninal
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benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate
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((S)-1-Formyl-pentyl)-carbamic acid benzyl ester
CID 13820370
Carbamic acid, (2-(2-formyl-1-pyrrolidinyl)-2-oxoethyl)-, phenylmethyl ester, (S)-
CID 3063133
1-Benzyloxycarbonyl-3-piperidone
CID 1514169
(S)-benzyl2-((S)-2-formylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 46898083

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-formylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-formylpiperidine-1-carboxylate (CID 10900960) is benzyl (2S)-2-formylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-formylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-formylpiperidine-1-carboxylate is O=C[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-formylpiperidine-1-carboxylate?
The InChIKey is DIFLGEVEAZQPMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-13-8-4-5-9-15(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-formylpiperidine-1-carboxylate?
benzyl (2S)-2-formylpiperidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-formylpiperidine-1-carboxylate is sourced from PubChem (CID 10900960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).