(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15ClF3NO4 — CID 120950996

IUPAC(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(Oc1ccccc1Cl)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H15ClF3NO4/c1-8(24-12-5-3-2-4-11(12)16)13(21)20-6-9(14(22)23)10(7-20)15(17,18)19/h2-5,8-10H,6-7H2,1H3,(H,22,23)/t8?,9-,10-/m1/s1
InChIKeyLBGZZPDIGYYBCN-VXRWAFEHSA-N
MW365.74 g/mol
LogP2.83
Rot. Bonds4

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

(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950996) has the molecular formula C15H15ClF3NO4 and a molecular weight of 365.74 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950996
Molecular FormulaC15H15ClF3NO4
Molecular Weight365.74 g/mol
Exact Mass365.06
IUPAC Name(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(Oc1ccccc1Cl)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H15ClF3NO4/c1-8(24-12-5-3-2-4-11(12)16)13(21)20-6-9(14(22)23)10(7-20)15(17,18)19/h2-5,8-10H,6-7H2,1H3,(H,22,23)/t8?,9-,10-/m1/s1
InChIKeyLBGZZPDIGYYBCN-VXRWAFEHSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-(2,3-dichlorophenoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953063
2-[1-[2-(2-chlorophenoxy)propanoyl]azetidin-3-yl]acetic acid
CID 64605835
1-[2-(2-chlorophenoxy)propanoyl]-N-methylazetidine-3-carboxamide
CID 136532070
2-(2-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114680455
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118284
methyl 1-[2-(2-chlorophenoxy)propanoyl]pyrrolidine-3-carboxylate
CID 112733832
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
CID 167933952

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950996) is (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(Oc1ccccc1Cl)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LBGZZPDIGYYBCN-VXRWAFEHSA-N. The full InChI is InChI=1S/C15H15ClF3NO4/c1-8(24-12-5-3-2-4-11(12)16)13(21)20-6-9(14(22)23)10(7-20)15(17,18)19/h2-5,8-10H,6-7H2,1H3,(H,22,23)/t8?,9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.74 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).