(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C12H15NO3 — CID 28875723

IUPAC(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(N2CC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C12H15NO3/c1-16-11-4-2-3-10(7-11)13-6-5-9(8-13)12(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyGEFRORDDQSAJJS-VIFPVBQESA-N
MW221.26 g/mol
LogP1.61
Rot. Bonds3

About (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 28875723) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID28875723
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(N2CC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C12H15NO3/c1-16-11-4-2-3-10(7-11)13-6-5-9(8-13)12(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyGEFRORDDQSAJJS-VIFPVBQESA-N
XLogP1.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
(1R,2S,4S)-2-[2-[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-oxoethyl]-7-azabicyclo[2.2.1]heptane-7-carbonitrile
CID 167660875
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
7-methoxycarbonyl-1-(3-methoxyphenyl)-2,3,4,5-tetrahydroazepine-3-carboxylic acid
CID 101417174
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242
1-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 51063831
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 28875723) is (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc(N2CC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GEFRORDDQSAJJS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-11-4-2-3-10(7-11)13-6-5-9(8-13)12(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 28875723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).