tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate

C20H26N2O2 — CID 146204048

IUPACtert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CC(C1)[C@H](CC#N)C2
InChIInChI=1S/C20H26N2O2/c1-19(2,3)24-18(23)22(14-15-7-5-4-6-8-15)20-11-16(9-10-21)17(12-20)13-20/h4-8,16-17H,9,11-14H2,1-3H3/t16-,17?,20?/m1/s1
InChIKeyXSWDCILCKBKJDA-ZRZPHAQCSA-N
MW326.44 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate

tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate (PubChem CID 146204048) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate
PubChem CID146204048
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CC(C1)[C@H](CC#N)C2
InChIInChI=1S/C20H26N2O2/c1-19(2,3)24-18(23)22(14-15-7-5-4-6-8-15)20-11-16(9-10-21)17(12-20)13-20/h4-8,16-17H,9,11-14H2,1-3H3/t16-,17?,20?/m1/s1
InChIKeyXSWDCILCKBKJDA-ZRZPHAQCSA-N
XLogP4.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
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tert-butyl N-benzyl-N-(methylamino)carbamate
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tert-butyl N-benzyl-N-(3-hydroxy-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate;tert-butyl N-benzyl-N-(3-oxo-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 159134900
tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130450702
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tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
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tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
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tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate (CID 146204048) is tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C12CC(C1)[C@H](CC#N)C2.
What is the InChIKey of tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate?
The InChIKey is XSWDCILCKBKJDA-ZRZPHAQCSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-19(2,3)24-18(23)22(14-15-7-5-4-6-8-15)20-11-16(9-10-21)17(12-20)13-20/h4-8,16-17H,9,11-14H2,1-3H3/t16-,17?,20?/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate?
tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate has a molecular weight of 326.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(3S)-3-(cyanomethyl)-1-bicyclo[2.1.1]hexanyl]carbamate is sourced from PubChem (CID 146204048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).