tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate

C21H31ClN2O4 — CID 170448853

IUPACtert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(Cl)ccc1C1(O)[C@H](C)CN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C21H31ClN2O4/c1-13-9-16(22)7-8-17(13)21(27)14(2)11-24(12-15(21)3)18(25)10-23-19(26)28-20(4,5)6/h7-9,14-15,27H,10-12H2,1-6H3,(H,23,26)/t14-,15+,21?
InChIKeyXCUOQLNIPLHINM-YLQYIJTPSA-N
MW410.94 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 170448853) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID170448853
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Nametert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cc(Cl)ccc1C1(O)[C@H](C)CN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C21H31ClN2O4/c1-13-9-16(22)7-8-17(13)21(27)14(2)11-24(12-15(21)3)18(25)10-23-19(26)28-20(4,5)6/h7-9,14-15,27H,10-12H2,1-6H3,(H,23,26)/t14-,15+,21?
InChIKeyXCUOQLNIPLHINM-YLQYIJTPSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate (CID 170448853) is tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate is Cc1cc(Cl)ccc1C1(O)[C@H](C)CN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is XCUOQLNIPLHINM-YLQYIJTPSA-N. The full InChI is InChI=1S/C21H31ClN2O4/c1-13-9-16(22)7-8-17(13)21(27)14(2)11-24(12-15(21)3)18(25)10-23-19(26)28-20(4,5)6/h7-9,14-15,27H,10-12H2,1-6H3,(H,23,26)/t14-,15+,21?.
What are the key properties of tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 410.94 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S,5R)-4-(4-chloro-2-methylphenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 170448853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).