(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15ClF3NO3 — CID 120953788

IUPAC(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H15ClF3NO3/c1-22-12-3-2-9(15)4-8(12)5-19-6-10(13(20)21)11(7-19)14(16,17)18/h2-4,10-11H,5-7H2,1H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyBVNHADLCCANXFQ-GHMZBOCLSA-N
MW337.73 g/mol
LogP3.04
Rot. Bonds4

About (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953788) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953788
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H15ClF3NO3/c1-22-12-3-2-9(15)4-8(12)5-19-6-10(13(20)21)11(7-19)14(16,17)18/h2-4,10-11H,5-7H2,1H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyBVNHADLCCANXFQ-GHMZBOCLSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045603
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953807
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
(3S,4S)-1-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103887264
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953788) is (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(Cl)cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVNHADLCCANXFQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c1-22-12-3-2-9(15)4-8(12)5-19-6-10(13(20)21)11(7-19)14(16,17)18/h2-4,10-11H,5-7H2,1H3,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).