3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid

C21H21N3O3 — CID 95727767

IUPAC3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CCN(Cc3cnc(-c4ccco4)nc3)C2)c1
InChIInChI=1S/C21H21N3O3/c25-21(26)18-4-1-3-15(10-18)9-16-6-7-24(13-16)14-17-11-22-20(23-12-17)19-5-2-8-27-19/h1-5,8,10-12,16H,6-7,9,13-14H2,(H,25,26)/t16-/m1/s1
InChIKeyBQPKSSPPLOTZKM-MRXNPFEDSA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds6

About 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid

3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95727767) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95727767
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CCN(Cc3cnc(-c4ccco4)nc3)C2)c1
InChIInChI=1S/C21H21N3O3/c25-21(26)18-4-1-3-15(10-18)9-16-6-7-24(13-16)14-17-11-22-20(23-12-17)19-5-2-8-27-19/h1-5,8,10-12,16H,6-7,9,13-14H2,(H,25,26)/t16-/m1/s1
InChIKeyBQPKSSPPLOTZKM-MRXNPFEDSA-N
XLogP3.50
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

[1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 56917412
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
2-(furan-2-yl)-5-[(4-phenylmethoxypiperidin-1-yl)methyl]pyrimidine
CID 56915979
4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-2-[(3-methoxyphenyl)methyl]morpholine
CID 56867304
3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 56905480
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72896647
4-[1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 135882171
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029346
3-[[(3S)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95710589

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid (CID 95727767) is 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(C[C@H]2CCN(Cc3cnc(-c4ccco4)nc3)C2)c1.
What is the InChIKey of 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is BQPKSSPPLOTZKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(26)18-4-1-3-15(10-18)9-16-6-7-24(13-16)14-17-11-22-20(23-12-17)19-5-2-8-27-19/h1-5,8,10-12,16H,6-7,9,13-14H2,(H,25,26)/t16-/m1/s1.
What are the key properties of 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid?
3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95727767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).