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

C13H12BrF3N2O3 — CID 122073434

IUPAC(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2cccc(Br)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O3/c14-7-2-1-3-8(4-7)18-12(22)19-5-9(11(20)21)10(6-19)13(15,16)17/h1-4,9-10H,5-6H2,(H,18,22)(H,20,21)/t9-,10-/m1/s1
InChIKeyFFFPQRXFIRHUSI-NXEZZACHSA-N
MW381.15 g/mol
LogP3.18
Rot. Bonds2

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

(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122073434) has the molecular formula C13H12BrF3N2O3 and a molecular weight of 381.15 g/mol. Its IUPAC name is (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122073434
Molecular FormulaC13H12BrF3N2O3
Molecular Weight381.15 g/mol
Exact Mass380.00
IUPAC Name(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2cccc(Br)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O3/c14-7-2-1-3-8(4-7)18-12(22)19-5-9(11(20)21)10(6-19)13(15,16)17/h1-4,9-10H,5-6H2,(H,18,22)(H,20,21)/t9-,10-/m1/s1
InChIKeyFFFPQRXFIRHUSI-NXEZZACHSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075561
(3S,4S)-1-[(3-prop-2-enoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077757
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-1-[[3-(2-methylprop-2-enoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122079046
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
(3S,4S)-1-[3-(propanoylamino)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950477
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075811
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122073434) is (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2cccc(Br)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FFFPQRXFIRHUSI-NXEZZACHSA-N. The full InChI is InChI=1S/C13H12BrF3N2O3/c14-7-2-1-3-8(4-7)18-12(22)19-5-9(11(20)21)10(6-19)13(15,16)17/h1-4,9-10H,5-6H2,(H,18,22)(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 381.15 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122073434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).