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

C14H23NO3 — CID 134939991

IUPACtert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC#CCN(C(=O)OC(C)(C)C)[C@H](C=O)C(C)C
InChIInChI=1S/C14H23NO3/c1-7-8-9-15(12(10-16)11(2)3)13(17)18-14(4,5)6/h10-12H,9H2,1-6H3/t12-/m1/s1
InChIKeySWHMUVVAIYRBAJ-GFCCVEGCSA-N
MW253.34 g/mol
LogP2.47
Rot. Bonds4

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

tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134939991) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134939991
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC#CCN(C(=O)OC(C)(C)C)[C@H](C=O)C(C)C
InChIInChI=1S/C14H23NO3/c1-7-8-9-15(12(10-16)11(2)3)13(17)18-14(4,5)6/h10-12H,9H2,1-6H3/t12-/m1/s1
InChIKeySWHMUVVAIYRBAJ-GFCCVEGCSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.47
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-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate (CID 134939991) is tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate is CC#CCN(C(=O)OC(C)(C)C)[C@H](C=O)C(C)C.
What is the InChIKey of tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SWHMUVVAIYRBAJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-7-8-9-15(12(10-16)11(2)3)13(17)18-14(4,5)6/h10-12H,9H2,1-6H3/t12-/m1/s1.
What are the key properties of tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134939991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).