2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid

C15H21NO3 — CID 55082983

IUPAC2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
SMILESCc1ccc(N2CCCC2CCCO)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-6-7-14(13(10-11)15(18)19)16-8-2-4-12(16)5-3-9-17/h6-7,10,12,17H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyLAVIKNJZNFYEBB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.43
Rot. Bonds5

About 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid

2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid (PubChem CID 55082983) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
PubChem CID55082983
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
SMILESCc1ccc(N2CCCC2CCCO)c(C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-6-7-14(13(10-11)15(18)19)16-8-2-4-12(16)5-3-9-17/h6-7,10,12,17H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyLAVIKNJZNFYEBB-UHFFFAOYSA-N
XLogP2.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzoic acid
CID 62514460
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 81244446
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
CID 102726702
methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 62479452
1-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 112677416
5-methyl-2-(2-methylazetidin-1-yl)benzoic acid
CID 79686311
2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid
CID 83205935
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 82775130
2-[2-(2-hydroxyethyl)piperidin-1-yl]benzoic acid
CID 62230001
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114061400
3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81152031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid (CID 55082983) is 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid is Cc1ccc(N2CCCC2CCCO)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid?
The InChIKey is LAVIKNJZNFYEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-6-7-14(13(10-11)15(18)19)16-8-2-4-12(16)5-3-9-17/h6-7,10,12,17H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid?
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid is sourced from PubChem (CID 55082983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).