tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate

C17H24N2O3 — CID 67006793

IUPACtert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)CCOCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-15(9-11-18)10-12-21-13-14-7-5-4-6-8-14/h4-8,15H,9-10,12-13H2,1-3H3,(H,19,20)
InChIKeyJBNDRMGDZQRVJU-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.40
Rot. Bonds7

About tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate

tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate (PubChem CID 67006793) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
PubChem CID67006793
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)CCOCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-15(9-11-18)10-12-21-13-14-7-5-4-6-8-14/h4-8,15H,9-10,12-13H2,1-3H3,(H,19,20)
InChIKeyJBNDRMGDZQRVJU-UHFFFAOYSA-N
XLogP3.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-(1-cyano-5-phenylpent-4-yn-2-yl)carbamate
CID 138963266
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11166245
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid
CID 118511940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate (CID 67006793) is tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CC#N)CCOCc1ccccc1.
What is the InChIKey of tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate?
The InChIKey is JBNDRMGDZQRVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-15(9-11-18)10-12-21-13-14-7-5-4-6-8-14/h4-8,15H,9-10,12-13H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate?
tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate has a molecular weight of 304.39 g/mol, XLogP of 3.40, 7 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-4-phenylmethoxybutan-2-yl)carbamate is sourced from PubChem (CID 67006793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).