(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid

C14H18BrNO3 — CID 170322039

IUPAC(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCC[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C14H18BrNO3/c1-10-12(15)3-2-4-13(10)19-8-6-11-5-7-16(9-11)14(17)18/h2-4,11H,5-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyAFYQPKVHVXLWMR-NSHDSACASA-N
MW328.21 g/mol
LogP3.53
Rot. Bonds4

About (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid

(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid (PubChem CID 170322039) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
PubChem CID170322039
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(Br)cccc1OCC[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C14H18BrNO3/c1-10-12(15)3-2-4-13(10)19-8-6-11-5-7-16(9-11)14(17)18/h2-4,11H,5-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyAFYQPKVHVXLWMR-NSHDSACASA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 129020653
4-[3-(3-bromo-2-methylphenoxy)propyl]-2-methylpiperidine-1-carboxylic acid
CID 170322242
3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
CID 176886908
2-[(3R)-3-[2-(3-bromo-2-methylphenoxy)ethyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
CID 170321921
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 176887173
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine
CID 170312931
ethyl 2-[(3S)-3-[3-(3-bromo-2-methylphenoxy)propyl]piperidin-1-yl]acetate
CID 170529754
ethyl 2-[(3R)-3-[4-(3-bromo-2-methylphenoxy)butyl]piperidin-1-yl]acetate
CID 170312873
(3R)-1-[5-(3-bromo-2-methylphenoxy)pentyl]pyrrolidin-3-ol
CID 134282650
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid (CID 170322039) is (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid is Cc1c(Br)cccc1OCC[C@@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AFYQPKVHVXLWMR-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-12(15)3-2-4-13(10)19-8-6-11-5-7-16(9-11)14(17)18/h2-4,11H,5-9H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170322039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).