benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate

C16H21NO3 — CID 50899991

IUPACbenzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
SMILESCC(C=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(11-18)15-9-5-6-10-17(15)16(19)20-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3/t13?,15-/m0/s1
InChIKeyKFKROVIIHKHGEA-WUJWULDRSA-N
MW275.35 g/mol
LogP3.01
Rot. Bonds4

About benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate

benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate (PubChem CID 50899991) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
PubChem CID50899991
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
SMILESCC(C=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-13(11-18)15-9-5-6-10-17(15)16(19)20-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3/t13?,15-/m0/s1
InChIKeyKFKROVIIHKHGEA-WUJWULDRSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.01
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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benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
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benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
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benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
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CID 101064056
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl (2S)-2-[(2S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl]pyrrolidine-1-carboxylate
CID 15894128

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate (CID 50899991) is benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate is CC(C=O)[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate?
The InChIKey is KFKROVIIHKHGEA-WUJWULDRSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13(11-18)15-9-5-6-10-17(15)16(19)20-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3/t13?,15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate?
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 50899991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).