(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H13BrF3NO3 — CID 120950216

IUPAC(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13BrF3NO3/c15-9-3-1-8(2-4-9)5-12(20)19-6-10(13(21)22)11(7-19)14(16,17)18/h1-4,10-11H,5-7H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyBHSLMBUIJBBANV-GHMZBOCLSA-N
MW380.16 g/mol
LogP2.71
Rot. Bonds3

About (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950216) has the molecular formula C14H13BrF3NO3 and a molecular weight of 380.16 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950216
Molecular FormulaC14H13BrF3NO3
Molecular Weight380.16 g/mol
Exact Mass379.00
IUPAC Name(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13BrF3NO3/c15-9-3-1-8(2-4-9)5-12(20)19-6-10(13(21)22)11(7-19)14(16,17)18/h1-4,10-11H,5-7H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyBHSLMBUIJBBANV-GHMZBOCLSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949274
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
(3S,4S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950431
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-bromophenyl)ethanone
CID 66212767
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 120658448
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951851
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 79993868
2-(4-bromophenyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 875891

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950216) is (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2ccc(Br)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BHSLMBUIJBBANV-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H13BrF3NO3/c15-9-3-1-8(2-4-9)5-12(20)19-6-10(13(21)22)11(7-19)14(16,17)18/h1-4,10-11H,5-7H2,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 380.16 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).