tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate

C12H15NO3 — CID 24873630

IUPACtert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccoc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(14)13-7-4-5-10-6-8-15-9-10/h6,8-9H,7H2,1-3H3,(H,13,14)
InChIKeyPKUQQZLVCTXFKP-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate

tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate (PubChem CID 24873630) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate
PubChem CID24873630
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nametert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccoc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(14)13-7-4-5-10-6-8-15-9-10/h6,8-9H,7H2,1-3H3,(H,13,14)
InChIKeyPKUQQZLVCTXFKP-UHFFFAOYSA-N
XLogP2.16
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate (CID 24873630) is tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1ccoc1.
What is the InChIKey of tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate?
The InChIKey is PKUQQZLVCTXFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)16-11(14)13-7-4-5-10-6-8-15-9-10/h6,8-9H,7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate has a molecular weight of 221.26 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(furan-3-yl)prop-2-ynyl]carbamate is sourced from PubChem (CID 24873630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).