3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid

C14H19NO3 — CID 69258628

IUPAC3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CCC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO3/c1-18-13-6-4-11(5-7-13)2-3-12-8-9-15(10-12)14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyPHBPGZLIFCWHHQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.63
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid

3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid (PubChem CID 69258628) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
PubChem CID69258628
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CCC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C14H19NO3/c1-18-13-6-4-11(5-7-13)2-3-12-8-9-15(10-12)14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyPHBPGZLIFCWHHQ-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine
CID 150264737
4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 146129180
1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one
CID 25280814
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-1-yl]propan-1-one
CID 164634529
1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione
CID 95486491
N-[2-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 95558206
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
[(3R)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 25310805
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55481734
[4-(aminomethyl)oxan-4-yl]-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 120920469
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56813827

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid (CID 69258628) is 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid is COc1ccc(CCC2CCN(C(=O)O)C2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PHBPGZLIFCWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-13-6-4-11(5-7-13)2-3-12-8-9-15(10-12)14(16)17/h4-7,12H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid?
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69258628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).