tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate

C18H28N2O2 — CID 69019941

IUPACtert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-14-12-20(13-15-8-6-5-7-9-15)11-10-16(14)19-17(21)22-18(2,3)4/h5-9,14,16H,10-13H2,1-4H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyHAUKUCGBYWFHFC-GDBMZVCRSA-N
MW304.43 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate

tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate (PubChem CID 69019941) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
PubChem CID69019941
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-14-12-20(13-15-8-6-5-7-9-15)11-10-16(14)19-17(21)22-18(2,3)4/h5-9,14,16H,10-13H2,1-4H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyHAUKUCGBYWFHFC-GDBMZVCRSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate
CID 86587101
tert-butyl N-[(3R,4R)-1-benzyl-4-(2-fluoroethyl)piperidin-3-yl]carbamate
CID 20599298
methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
tert-butyl N-[(2R,3R,4R)-1-benzyl-2,3-dimethylpiperidin-4-yl]carbamate
CID 124526422
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
N-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-methoxypropanamide
CID 98773554
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate (CID 69019941) is tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate is C[C@@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate?
The InChIKey is HAUKUCGBYWFHFC-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-12-20(13-15-8-6-5-7-9-15)11-10-16(14)19-17(21)22-18(2,3)4/h5-9,14,16H,10-13H2,1-4H3,(H,19,21)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 69019941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).