(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H17F3N2O6 — CID 120951847

IUPAC(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1OCC(N)=O
InChIInChI=1S/C16H17F3N2O6/c1-26-12-4-8(2-3-11(12)27-7-13(20)22)14(23)21-5-9(15(24)25)10(6-21)16(17,18)19/h2-4,9-10H,5-7H2,1H3,(H2,20,22)(H,24,25)/t9-,10-/m1/s1
InChIKeyURFROVGYXDXRQG-NXEZZACHSA-N
MW390.31 g/mol
LogP0.89
Rot. Bonds6

About (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951847) has the molecular formula C16H17F3N2O6 and a molecular weight of 390.31 g/mol. Its IUPAC name is (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951847
Molecular FormulaC16H17F3N2O6
Molecular Weight390.31 g/mol
Exact Mass390.10
IUPAC Name(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1OCC(N)=O
InChIInChI=1S/C16H17F3N2O6/c1-26-12-4-8(2-3-11(12)27-7-13(20)22)14(23)21-5-9(15(24)25)10(6-21)16(17,18)19/h2-4,9-10H,5-7H2,1H3,(H2,20,22)(H,24,25)/t9-,10-/m1/s1
InChIKeyURFROVGYXDXRQG-NXEZZACHSA-N
XLogP0.89
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949503
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950185
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011
2-[4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 32771644
(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952594
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
2-[2-methoxy-4-[(4R)-4-propylazepane-1-carbonyl]phenoxy]acetamide
CID 94797465
2-[4-[4-(4-fluorophenyl)-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]acetamide
CID 119136071
methyl (2S)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]thiomorpholine-2-carboxylate
CID 9084216
(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950269
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951847) is (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1OCC(N)=O.
What is the InChIKey of (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is URFROVGYXDXRQG-NXEZZACHSA-N. The full InChI is InChI=1S/C16H17F3N2O6/c1-26-12-4-8(2-3-11(12)27-7-13(20)22)14(23)21-5-9(15(24)25)10(6-21)16(17,18)19/h2-4,9-10H,5-7H2,1H3,(H2,20,22)(H,24,25)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 390.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).