methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate

C19H18N2O4 — CID 91423741

IUPACmethyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2o1
InChIInChI=1S/C19H18N2O4/c1-24-18(22)7-5-14-8-11-2-3-12(9-17(11)25-14)19(23)21-16-10-13-4-6-15(16)20-13/h2-3,8-9,13,15-16,20H,4,6,10H2,1H3,(H,21,23)/t13-,15+,16-/m1/s1
InChIKeyRBABVCUZWWGKAW-VNQPRFMTSA-N
MW338.36 g/mol
LogP1.58
Rot. Bonds2

About methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate

methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate (PubChem CID 91423741) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate
PubChem CID91423741
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2o1
InChIInChI=1S/C19H18N2O4/c1-24-18(22)7-5-14-8-11-2-3-12(9-17(11)25-14)19(23)21-16-10-13-4-6-15(16)20-13/h2-3,8-9,13,15-16,20H,4,6,10H2,1H3,(H,21,23)/t13-,15+,16-/m1/s1
InChIKeyRBABVCUZWWGKAW-VNQPRFMTSA-N
XLogP1.58
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide
CID 91109399
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-sulfanyl-1-benzofuran-5-carboxamide
CID 91358573
N-(7-azabicyclo[2.2.1]heptan-2-yl)-8-methoxynaphthalene-2-carboxamide
CID 22243407
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrolidin-1-yl-1-benzofuran-5-carboxamide
CID 69362588
2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 91459944
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 11723831
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethynylfuro[3,2-c]pyridine-6-carboxamide
CID 90717860
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
CID 90872241
N-(2-azabicyclo[2.2.1]heptan-5-yl)-2-cyano-1-benzofuran-6-carboxamide
CID 10171624
3-acetyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 90841268
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate?
The IUPAC name of methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate (CID 91423741) is methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate?
The canonical SMILES for methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate is COC(=O)C#Cc1cc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2o1.
What is the InChIKey of methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate?
The InChIKey is RBABVCUZWWGKAW-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-18(22)7-5-14-8-11-2-3-12(9-17(11)25-14)19(23)21-16-10-13-4-6-15(16)20-13/h2-3,8-9,13,15-16,20H,4,6,10H2,1H3,(H,21,23)/t13-,15+,16-/m1/s1.
What are the key properties of methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate?
methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate has a molecular weight of 338.36 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate is sourced from PubChem (CID 91423741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).