tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate

C17H18N2O3 — CID 150794134

IUPACtert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cnccc1-c1ccoc1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)22-16(20)19-8-4-5-13-11-18-9-6-15(13)14-7-10-21-12-14/h6-7,9-12H,8H2,1-3H3,(H,19,20)
InChIKeyKEMAQEJNDSWEMR-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate (PubChem CID 150794134) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate
PubChem CID150794134
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nametert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cnccc1-c1ccoc1
InChIInChI=1S/C17H18N2O3/c1-17(2,3)22-16(20)19-8-4-5-13-11-18-9-6-15(13)14-7-10-21-12-14/h6-7,9-12H,8H2,1-3H3,(H,19,20)
InChIKeyKEMAQEJNDSWEMR-UHFFFAOYSA-N
XLogP3.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate
CID 151276183
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
tert-butyl N-(3-pyrazin-2-ylprop-2-ynyl)carbamate
CID 130869027
tert-butyl N-[[5-amino-4-(furan-3-yl)-2-pyridinyl]methyl]carbamate
CID 177357457
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
3-(4-methyl-3-pyridinyl)prop-2-ynylcarbamic acid
CID 166722069
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[4-(3-pyrrolidin-1-ylprop-1-ynyl)-3-pyridinyl]carbamate
CID 86603563
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 162040709
tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
CID 168938504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate (CID 150794134) is tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1cnccc1-c1ccoc1.
What is the InChIKey of tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate?
The InChIKey is KEMAQEJNDSWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-17(2,3)22-16(20)19-8-4-5-13-11-18-9-6-15(13)14-7-10-21-12-14/h6-7,9-12H,8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate has a molecular weight of 298.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 150794134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).