benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate

C16H21NO4 — CID 44633082

IUPACbenzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate
SMILESCC(=O)C[C@H]1[C@H](O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12(18)10-14-15(19)8-5-9-17(14)16(20)21-11-13-6-3-2-4-7-13/h2-4,6-7,14-15,19H,5,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyQMZQCUOKMRKTCQ-LSDHHAIUSA-N
MW291.35 g/mol
LogP2.13
Rot. Bonds4

About benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate

benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate (PubChem CID 44633082) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate
PubChem CID44633082
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate
SMILESCC(=O)C[C@H]1[C@H](O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12(18)10-14-15(19)8-5-9-17(14)16(20)21-11-13-6-3-2-4-7-13/h2-4,6-7,14-15,19H,5,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyQMZQCUOKMRKTCQ-LSDHHAIUSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate (CID 44633082) is benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate is CC(=O)C[C@H]1[C@H](O)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate?
The InChIKey is QMZQCUOKMRKTCQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(18)10-14-15(19)8-5-9-17(14)16(20)21-11-13-6-3-2-4-7-13/h2-4,6-7,14-15,19H,5,8-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate?
benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 44633082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).