[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate

C9H15NO2 — CID 142798717

IUPAC[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate
SMILESC#C[C@H](C)OC(=O)NC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7(2)12-8(11)10-9(3,4)5/h1,7H,2-5H3,(H,10,11)/t7-/m0/s1
InChIKeyLETODOFOLWWVTI-ZETCQYMHSA-N
MW169.22 g/mol
LogP1.53
Rot. Bonds1

About [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate

[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate (PubChem CID 142798717) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate
PubChem CID142798717
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate
SMILESC#C[C@H](C)OC(=O)NC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7(2)12-8(11)10-9(3,4)5/h1,7H,2-5H3,(H,10,11)/t7-/m0/s1
InChIKeyLETODOFOLWWVTI-ZETCQYMHSA-N
XLogP1.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hex-5-en-1-yn-3-yl N-tert-butylcarbamate
CID 174687513
(1-amino-1-oxopropan-2-yl) N-tert-butylcarbamate
CID 174489750
3-(methylamino)butan-2-yl N-tert-butylcarbamate
CID 118420980
[(Z,3S)-2-amino-1-hydroxyhex-1-en-5-yn-3-yl] N-tert-butylcarbamate
CID 142770714
but-3-yn-2-yl carbonofluoridate
CID 126746139
[(2S)-1-hydroxy-3-methylbutan-2-yl] N-tert-butylcarbamate
CID 174937493
(2S)-2-(tert-butylcarbamoyloxy)-3,3-dimethylbutanoic acid
CID 58690969
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018
tert-butylcarbamoyl (2S)-2-aminopropanoate
CID 90807776
6-hydroxyhexan-3-yl N-tert-butylcarbamate
CID 87693864
pyrrolidin-1-yl N-tert-butylcarbamate
CID 23289140
(1-cyano-2-cyclopropylethyl) N-tert-butylcarbamate
CID 142794437

Frequently Asked Questions

What is the IUPAC name of [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate (CID 142798717) is [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate is C#C[C@H](C)OC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate?
The InChIKey is LETODOFOLWWVTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-7(2)12-8(11)10-9(3,4)5/h1,7H,2-5H3,(H,10,11)/t7-/m0/s1.
What are the key properties of [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate?
[(2S)-but-3-yn-2-yl] N-tert-butylcarbamate has a molecular weight of 169.22 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-but-3-yn-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 142798717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).