tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate

C16H22N2O3 — CID 135255227

IUPACtert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
SMILESCOc1ccc(CC(CC#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-13(9-10-17)11-12-5-7-14(20-4)8-6-12/h5-8,13H,9,11H2,1-4H3,(H,18,19)
InChIKeyRDWDXAKQDYRSCI-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate (PubChem CID 135255227) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
PubChem CID135255227
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
SMILESCOc1ccc(CC(CC#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-13(9-10-17)11-12-5-7-14(20-4)8-6-12/h5-8,13H,9,11H2,1-4H3,(H,18,19)
InChIKeyRDWDXAKQDYRSCI-UHFFFAOYSA-N
XLogP3.04
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446
tert-butyl N-[6-(4-methoxyphenyl)-4-oxo-1-phenylhexan-2-yl]carbamate
CID 175048380
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
tert-butyl N-[1-(4-methoxyphenyl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butan-2-yl]carbamate
CID 137280112
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate (CID 135255227) is tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate is COc1ccc(CC(CC#N)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate?
The InChIKey is RDWDXAKQDYRSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(19)18-13(9-10-17)11-12-5-7-14(20-4)8-6-12/h5-8,13H,9,11H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 135255227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).