tert-butyl N-prop-2-ynylcarbamate

C8H13NO2 — CID 11073648

IUPACtert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6-9-7(10)11-8(2,3)4/h1H,6H2,2-4H3,(H,9,10)
InChIKeyDSPYCWLYGXGJNJ-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.14
Rot. Bonds1

About tert-butyl N-prop-2-ynylcarbamate

tert-butyl N-prop-2-ynylcarbamate (PubChem CID 11073648) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is tert-butyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-prop-2-ynylcarbamate
PubChem CID11073648
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nametert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6-9-7(10)11-8(2,3)4/h1H,6H2,2-4H3,(H,9,10)
InChIKeyDSPYCWLYGXGJNJ-UHFFFAOYSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.14
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 (2S)-but-3-yn-2-ylcarbamate
CID 10986677
tert-butyl N-methyl-N-(prop-2-yn-1-yl)carbamate
CID 18366137
tert-butyl N-(pent-4-yn-1-yl)carbamate
CID 22904935
(R)-tert-Butyl but-3-yn-2-ylcarbamate
CID 45092359
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
tert-Butyl 3-butyn-1-ylcarbamate
CID 10725815
tert-butyl N-(hex-5-yn-1-yl)carbamate
CID 11830384
tert-butyl N-(4-chlorobut-2-yn-1-yl)carbamate
CID 14561224
tert-butyl N-(4-aminobut-2-yn-1-yl)carbamate
CID 16005182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-prop-2-ynylcarbamate (CID 11073648) is tert-butyl N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-prop-2-ynylcarbamate is C#CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-prop-2-ynylcarbamate?
The InChIKey is DSPYCWLYGXGJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-6-9-7(10)11-8(2,3)4/h1H,6H2,2-4H3,(H,9,10).
What are the key properties of tert-butyl N-prop-2-ynylcarbamate?
tert-butyl N-prop-2-ynylcarbamate has a molecular weight of 155.20 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 11073648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).