tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate

C21H33NO4 — CID 10546686

IUPACtert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate
SMILESCC(C)Oc1cccc([C@@]2(OC(=O)OC(C)(C)C)CCN(C)C[C@@H]2C)c1
InChIInChI=1S/C21H33NO4/c1-15(2)24-18-10-8-9-17(13-18)21(11-12-22(7)14-16(21)3)26-19(23)25-20(4,5)6/h8-10,13,15-16H,11-12,14H2,1-7H3/t16-,21+/m0/s1
InChIKeyLICBXSYGJZSNRE-HRAATJIYSA-N
MW363.50 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate

tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate (PubChem CID 10546686) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate
PubChem CID10546686
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate
SMILESCC(C)Oc1cccc([C@@]2(OC(=O)OC(C)(C)C)CCN(C)C[C@@H]2C)c1
InChIInChI=1S/C21H33NO4/c1-15(2)24-18-10-8-9-17(13-18)21(11-12-22(7)14-16(21)3)26-19(23)25-20(4,5)6/h8-10,13,15-16H,11-12,14H2,1-7H3/t16-,21+/m0/s1
InChIKeyLICBXSYGJZSNRE-HRAATJIYSA-N
XLogP4.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate (CID 10546686) is tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate is CC(C)Oc1cccc([C@@]2(OC(=O)OC(C)(C)C)CCN(C)C[C@@H]2C)c1.
What is the InChIKey of tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate?
The InChIKey is LICBXSYGJZSNRE-HRAATJIYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-15(2)24-18-10-8-9-17(13-18)21(11-12-22(7)14-16(21)3)26-19(23)25-20(4,5)6/h8-10,13,15-16H,11-12,14H2,1-7H3/t16-,21+/m0/s1.
What are the key properties of tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate?
tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate has a molecular weight of 363.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate is sourced from PubChem (CID 10546686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).