tert-butyl N-but-2-ynylcarbamate

C9H15NO2 — CID 10261498

IUPACtert-butyl N-but-2-ynylcarbamate
SMILESCC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h7H2,1-4H3,(H,10,11)
InChIKeyUUBGOYDWONTCQW-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl N-but-2-ynylcarbamate

tert-butyl N-but-2-ynylcarbamate (PubChem CID 10261498) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl N-but-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-but-2-ynylcarbamate
PubChem CID10261498
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl N-but-2-ynylcarbamate
SMILESCC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h7H2,1-4H3,(H,10,11)
InChIKeyUUBGOYDWONTCQW-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-ethylcarbamate
CID 11198486
tert-butyl N-(cyanomethyl)carbamate
CID 545844
Tert-butyl N-butylcarbamate
CID 4271883
tert-Butyl (2S)-but-3-yn-2-ylcarbamate
CID 10986677
tert-butyl N-(prop-2-yn-1-yl)carbamate
CID 11073648
tert-Butyl (2-fluoroethyl)carbamate
CID 15356831
tert-butyl N-(pent-4-yn-1-yl)carbamate
CID 22904935
(R)-tert-Butyl but-3-yn-2-ylcarbamate
CID 45092359
Tert-butyl isopropylcarbamate
CID 5093479
tert-Butyl (3-iodoprop-2-yn-1-yl)carbamate
CID 138977325
tert-butyl N-(penta-2,4-diyn-1-yl)carbamate
CID 139048593
tert-butyl N-(but-3-yn-2-yl)carbamate
CID 10725814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-2-ynylcarbamate?
The IUPAC name of tert-butyl N-but-2-ynylcarbamate (CID 10261498) is tert-butyl N-but-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-but-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-but-2-ynylcarbamate is CC#CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-2-ynylcarbamate?
The InChIKey is UUBGOYDWONTCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h7H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-but-2-ynylcarbamate?
tert-butyl N-but-2-ynylcarbamate 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-2-ynylcarbamate is sourced from PubChem (CID 10261498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).