benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate

C16H21NO3 — CID 10612447

IUPACbenzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1[C@@H](O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-2-7-14-15(18)10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h2-5,8-9,14-15,18H,1,6-7,10-12H2/t14-,15-/m0/s1
InChIKeyUFIGRANCXYGHPY-GJZGRUSLSA-N
MW275.35 g/mol
LogP2.72
Rot. Bonds4

About benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate

benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate (PubChem CID 10612447) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate
PubChem CID10612447
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1[C@@H](O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-2-7-14-15(18)10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h2-5,8-9,14-15,18H,1,6-7,10-12H2/t14-,15-/m0/s1
InChIKeyUFIGRANCXYGHPY-GJZGRUSLSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate (CID 10612447) is benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate is C=CC[C@H]1[C@@H](O)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is UFIGRANCXYGHPY-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-7-14-15(18)10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h2-5,8-9,14-15,18H,1,6-7,10-12H2/t14-,15-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate?
benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-hydroxy-2-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 10612447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).