tert-butyl N-but-3-yn-2-ylcarbamate

C9H15NO2 — CID 10725814

IUPACtert-butyl N-but-3-yn-2-ylcarbamate
SMILESC#CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h1,7H,2-5H3,(H,10,11)
InChIKeyAMWSEGBTTPQUKW-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl N-but-3-yn-2-ylcarbamate

tert-butyl N-but-3-yn-2-ylcarbamate (PubChem CID 10725814) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl N-but-3-yn-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-yn-2-ylcarbamate
PubChem CID10725814
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl N-but-3-yn-2-ylcarbamate
SMILESC#CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h1,7H,2-5H3,(H,10,11)
InChIKeyAMWSEGBTTPQUKW-UHFFFAOYSA-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

tert-butyl N-((3S)-4-methylpent-1-yn-3-yl)carbamate
CID 10330344
tert-Butyl (2S)-but-3-yn-2-ylcarbamate
CID 10986677
tert-butyl N-(prop-2-yn-1-yl)carbamate
CID 11073648
tert-Butyl N-cyclopropylcarbamate
CID 15698228
tert-butyl N-(pent-4-yn-1-yl)carbamate
CID 22904935
tert-butyl N-((3R)-4-methylpent-1-yn-3-yl)carbamate
CID 45091891
(R)-tert-Butyl but-3-yn-2-ylcarbamate
CID 45092359
Tert-butyl isopropylcarbamate
CID 5093479
tert-butyl N-(penta-2,4-diyn-1-yl)carbamate
CID 139048593
tert-Butyl 3-butyn-1-ylcarbamate
CID 10725815
tert-butyl N-(hex-5-yn-1-yl)carbamate
CID 11830384
tert-butyl N-(pent-1-yn-3-yl)carbamate
CID 58242062

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-yn-2-ylcarbamate?
The IUPAC name of tert-butyl N-but-3-yn-2-ylcarbamate (CID 10725814) is tert-butyl N-but-3-yn-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-but-3-yn-2-ylcarbamate?
The canonical SMILES for tert-butyl N-but-3-yn-2-ylcarbamate is C#CC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-yn-2-ylcarbamate?
The InChIKey is AMWSEGBTTPQUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h1,7H,2-5H3,(H,10,11).
What are the key properties of tert-butyl N-but-3-yn-2-ylcarbamate?
tert-butyl N-but-3-yn-2-ylcarbamate 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 tert-butyl N-but-3-yn-2-ylcarbamate is sourced from PubChem (CID 10725814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).