tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate

C17H24N2O3 — CID 70981207

IUPACtert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate
SMILESCCOc1cccc(C(CCC#N)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O3/c1-5-21-14-9-6-8-13(12-14)15(10-7-11-18)19-16(20)22-17(2,3)4/h6,8-9,12,15H,5,7,10H2,1-4H3,(H,19,20)
InChIKeyFGMWASJTZYGAAC-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate

tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate (PubChem CID 70981207) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate
PubChem CID70981207
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate
SMILESCCOc1cccc(C(CCC#N)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O3/c1-5-21-14-9-6-8-13(12-14)15(10-7-11-18)19-16(20)22-17(2,3)4/h6,8-9,12,15H,5,7,10H2,1-4H3,(H,19,20)
InChIKeyFGMWASJTZYGAAC-UHFFFAOYSA-N
XLogP3.95
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89407762
tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate
CID 10692785
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate (CID 70981207) is tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate is CCOc1cccc(C(CCC#N)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate?
The InChIKey is FGMWASJTZYGAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-21-14-9-6-8-13(12-14)15(10-7-11-18)19-16(20)22-17(2,3)4/h6,8-9,12,15H,5,7,10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate?
tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate has a molecular weight of 304.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate is sourced from PubChem (CID 70981207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).