tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate

C16H22ClNO3 — CID 67751581

IUPACtert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-10-6-9-13(19)14(18)11-7-4-5-8-12(11)17/h4-5,7-8,13-14,19H,6,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyLDMILAAZSVGLCA-KBPBESRZSA-N
MW311.81 g/mol
LogP3.77
Rot. Bonds1

About tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate

tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 67751581) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
PubChem CID67751581
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-10-6-9-13(19)14(18)11-7-4-5-8-12(11)17/h4-5,7-8,13-14,19H,6,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyLDMILAAZSVGLCA-KBPBESRZSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate (CID 67751581) is tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O)[C@@H]1c1ccccc1Cl.
What is the InChIKey of tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is LDMILAAZSVGLCA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-10-6-9-13(19)14(18)11-7-4-5-8-12(11)17/h4-5,7-8,13-14,19H,6,9-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67751581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).