2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid

C18H20N2O3 — CID 11943472

IUPAC2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H20N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h1,3-6,12-14H,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1
InChIKeyDQIXALFYRXJBCQ-MELADBBJSA-N
MW312.37 g/mol
LogP1.46
Rot. Bonds4

About 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid

2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid (PubChem CID 11943472) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
PubChem CID11943472
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H20N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h1,3-6,12-14H,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1
InChIKeyDQIXALFYRXJBCQ-MELADBBJSA-N
XLogP1.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid 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-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
2-({[1-(Ethoxycarbonyl)-4-piperidinyl]amino}carbonyl)benzoic acid
CID 2812260
2-{[(2-Oxo-3-azepanyl)amino]carbonyl}benzoic acid
CID 2813117
2-(4-Methylpiperazine-1-carbonyl)benzoic acid
CID 300505
Benzoic acid, 2-(((2-(((2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)carbonyl)amino)ethyl)amino)carbonyl)-
CID 56705
Benzoic acid, 2-(((2-(1-pyrrolidinyl)ethyl)amino)carbonyl)-, hydrate
CID 3052197
2-(Piperazin-1-ylcarbonyl)benzoic acid
CID 2760422
(S)-o-(((1-Phenylethyl)amino)carbonyl)benzoic acid
CID 89037
(R)-o-(((1-phenylethyl)amino)carbonyl)benzoic acid
CID 89038
N-Phthaloylglutamic acid imide
CID 134280
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic Acid
CID 3829688
2-[[1-Oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]carbamoyl]benzoic acid
CID 71455274

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid (CID 11943472) is 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid is C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
The InChIKey is DQIXALFYRXJBCQ-MELADBBJSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h1,3-6,12-14H,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1.
What are the key properties of 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 11943472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).