tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate

C14H17ClN2O2 — CID 68787554

IUPACtert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)(C#N)Cc1ccccc1
InChIInChI=1S/C14H17ClN2O2/c1-13(2,3)19-12(18)17-14(15,10-16)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyVBIPALSGPHLVBP-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate

tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate (PubChem CID 68787554) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
PubChem CID68787554
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Nametert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)(C#N)Cc1ccccc1
InChIInChI=1S/C14H17ClN2O2/c1-13(2,3)19-12(18)17-14(15,10-16)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyVBIPALSGPHLVBP-UHFFFAOYSA-N
XLogP3.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
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2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
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tert-butyl N-[2-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamate
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methyl 2-cyano-2-methyl-3-phenylpropanoate
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tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
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2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
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2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
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tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate (CID 68787554) is tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate is CC(C)(C)OC(=O)NC(Cl)(C#N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate?
The InChIKey is VBIPALSGPHLVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-13(2,3)19-12(18)17-14(15,10-16)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate?
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate has a molecular weight of 280.75 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate is sourced from PubChem (CID 68787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).