3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C24H29N3O3 — CID 95064055

IUPAC3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H29N3O3/c28-23(19-8-2-1-3-9-19)25-21-15-20(24(29)30)10-11-22(21)27-14-6-7-18(17-27)16-26-12-4-5-13-26/h1-3,8-11,15,18H,4-7,12-14,16-17H2,(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeyVAJKXHLRQACNCH-SFHVURJKSA-N
MW407.51 g/mol
LogP3.95
Rot. Bonds6

About 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 95064055) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID95064055
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C24H29N3O3/c28-23(19-8-2-1-3-9-19)25-21-15-20(24(29)30)10-11-22(21)27-14-6-7-18(17-27)16-26-12-4-5-13-26/h1-3,8-11,15,18H,4-7,12-14,16-17H2,(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeyVAJKXHLRQACNCH-SFHVURJKSA-N
XLogP3.95
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 53052878
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064032
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 95075744
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060890
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 95064055) is 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is VAJKXHLRQACNCH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-23(19-8-2-1-3-9-19)25-21-15-20(24(29)30)10-11-22(21)27-14-6-7-18(17-27)16-26-12-4-5-13-26/h1-3,8-11,15,18H,4-7,12-14,16-17H2,(H,25,28)(H,29,30)/t18-/m0/s1.
What are the key properties of 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 95064055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).