2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid

C23H28ClN3O3 — CID 71054633

IUPAC2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H28ClN3O3/c24-17-7-5-16(6-8-17)13-26-11-9-18(10-12-26)25-20-14-27(15-22(20)28)21-4-2-1-3-19(21)23(29)30/h1-8,18,20,22,25,28H,9-15H2,(H,29,30)
InChIKeyGIAPMOOPNZJARH-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.84
Rot. Bonds6

About 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid

2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid (PubChem CID 71054633) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid
PubChem CID71054633
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H28ClN3O3/c24-17-7-5-16(6-8-17)13-26-11-9-18(10-12-26)25-20-14-27(15-22(20)28)21-4-2-1-3-19(21)23(29)30/h1-8,18,20,22,25,28H,9-15H2,(H,29,30)
InChIKeyGIAPMOOPNZJARH-UHFFFAOYSA-N
XLogP2.84
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide
CID 25097541
N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87722682
2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 69173207
[5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid
CID 69173148
2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid
CID 69173115
2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 25096298
2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 69172810
2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate
CID 69172803
2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 69171793
(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 25098388
[2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87722396
[2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-3-ethyl-4-fluorophenyl] ethaneperoxoate
CID 87722493

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid (CID 71054633) is 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid is O=C(O)c1ccccc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid?
The InChIKey is GIAPMOOPNZJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c24-17-7-5-16(6-8-17)13-26-11-9-18(10-12-26)25-20-14-27(15-22(20)28)21-4-2-1-3-19(21)23(29)30/h1-8,18,20,22,25,28H,9-15H2,(H,29,30).
What are the key properties of 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid?
2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid has a molecular weight of 429.95 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 71054633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).