3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid

C23H26N2O3 — CID 66685385

IUPAC3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2(C(=O)N(CCN3CCCC3)c3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O3/c26-21(27)18-7-6-8-19(17-18)23(11-12-23)22(28)25(20-9-2-1-3-10-20)16-15-24-13-4-5-14-24/h1-3,6-10,17H,4-5,11-16H2,(H,26,27)
InChIKeySYMOENLZJJBJMP-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.55
Rot. Bonds7

About 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid

3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid (PubChem CID 66685385) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid
PubChem CID66685385
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2(C(=O)N(CCN3CCCC3)c3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O3/c26-21(27)18-7-6-8-19(17-18)23(11-12-23)22(28)25(20-9-2-1-3-10-20)16-15-24-13-4-5-14-24/h1-3,6-10,17H,4-5,11-16H2,(H,26,27)
InChIKeySYMOENLZJJBJMP-UHFFFAOYSA-N
XLogP3.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-phenyl-N-(2-pyrrolidin-1-ylethyl)carbamate
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3-(2-pyrrolidin-1-ylacetyl)benzoic acid
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3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
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3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
CID 122034203
N-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 88546944
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
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CID 69244410
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CID 91503800

Frequently Asked Questions

What is the IUPAC name of 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid (CID 66685385) is 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid is O=C(O)c1cccc(C2(C(=O)N(CCN3CCCC3)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid?
The InChIKey is SYMOENLZJJBJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-21(27)18-7-6-8-19(17-18)23(11-12-23)22(28)25(20-9-2-1-3-10-20)16-15-24-13-4-5-14-24/h1-3,6-10,17H,4-5,11-16H2,(H,26,27).
What are the key properties of 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid?
3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[phenyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 66685385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).