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

C18H25N3O2 — CID 155294397

IUPACtert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C#N
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-16-9-10-21(13-15(16)11-19)12-14-7-5-4-6-8-14/h4-8,15-16H,9-10,12-13H2,1-3H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyBFTGPOIQJWKWKB-JKSUJKDBSA-N
MW315.42 g/mol
LogP2.93
Rot. Bonds3

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

tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate (PubChem CID 155294397) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
PubChem CID155294397
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C#N
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-16-9-10-21(13-15(16)11-19)12-14-7-5-4-6-8-14/h4-8,15-16H,9-10,12-13H2,1-3H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyBFTGPOIQJWKWKB-JKSUJKDBSA-N
XLogP2.93
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
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
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
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate
CID 10358533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate (CID 155294397) is tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C#N.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate?
The InChIKey is BFTGPOIQJWKWKB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-16-9-10-21(13-15(16)11-19)12-14-7-5-4-6-8-14/h4-8,15-16H,9-10,12-13H2,1-3H3,(H,20,22)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate?
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate is sourced from PubChem (CID 155294397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).