tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate

C15H18N2O3 — CID 91126844

IUPACtert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)20-14(19)17-13(7-8-18)12-6-4-5-11(9-12)10-16/h4-6,8-9,13H,7H2,1-3H3,(H,17,19)
InChIKeyNBZFFMVOPFJPON-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate

tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate (PubChem CID 91126844) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
PubChem CID91126844
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nametert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O3/c1-15(2,3)20-14(19)17-13(7-8-18)12-6-4-5-11(9-12)10-16/h4-6,8-9,13H,7H2,1-3H3,(H,17,19)
InChIKeyNBZFFMVOPFJPON-UHFFFAOYSA-N
XLogP2.71
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
tert-butyl N-[(3-cyanophenyl)-tributylstannylmethyl]carbamate
CID 134944573
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[3-cyano-1-(3-ethoxyphenyl)propyl]carbamate
CID 70981207
tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
CID 165494137
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate (CID 91126844) is tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(CC=O)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate?
The InChIKey is NBZFFMVOPFJPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)20-14(19)17-13(7-8-18)12-6-4-5-11(9-12)10-16/h4-6,8-9,13H,7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate?
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate has a molecular weight of 274.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 91126844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).