tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate

C19H25NO3 — CID 102588529

IUPACtert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate
SMILESCC(C)[C@@H](C=O)N(CC#Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO3/c1-15(2)17(14-21)20(18(22)23-19(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,14-15,17H,13H2,1-5H3/t17-/m1/s1
InChIKeyUVULDHGDTSJTMX-QGZVFWFLSA-N
MW315.41 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate

tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate (PubChem CID 102588529) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate
PubChem CID102588529
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate
SMILESCC(C)[C@@H](C=O)N(CC#Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO3/c1-15(2)17(14-21)20(18(22)23-19(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,14-15,17H,13H2,1-5H3/t17-/m1/s1
InChIKeyUVULDHGDTSJTMX-QGZVFWFLSA-N
XLogP3.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate (CID 102588529) is tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate is CC(C)[C@@H](C=O)N(CC#Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate?
The InChIKey is UVULDHGDTSJTMX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25NO3/c1-15(2)17(14-21)20(18(22)23-19(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,14-15,17H,13H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate has a molecular weight of 315.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxobutan-2-yl]-N-(3-phenylprop-2-ynyl)carbamate is sourced from PubChem (CID 102588529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).