tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate

C15H21NO2 — CID 123841009

IUPACtert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate
SMILES[2H]C(=C)[C@]([2H])(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO2/c1-5-13(11-12-9-7-6-8-10-12)16-14(17)18-15(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,16,17)/t13-/m1/s1/i5D,13D
InChIKeyWNAHEVXTGAEKIY-YFYKHTOSSA-N
MW249.35 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate

tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate (PubChem CID 123841009) has the molecular formula C15H21NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate
PubChem CID123841009
Molecular FormulaC15H21NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nametert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate
SMILES[2H]C(=C)[C@]([2H])(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO2/c1-5-13(11-12-9-7-6-8-10-12)16-14(17)18-15(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,16,17)/t13-/m1/s1/i5D,13D
InChIKeyWNAHEVXTGAEKIY-YFYKHTOSSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
CID 101486195
CID 101486195
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate (CID 123841009) is tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate is [2H]C(=C)[C@]([2H])(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate?
The InChIKey is WNAHEVXTGAEKIY-YFYKHTOSSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-13(11-12-9-7-6-8-10-12)16-14(17)18-15(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,16,17)/t13-/m1/s1/i5D,13D.
What are the key properties of tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate?
tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate has a molecular weight of 249.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 123841009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).