(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3N3O5 — CID 120953883

IUPAC(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H18F3N3O5/c1-27-10-4-2-9(3-5-10)20-15(26)21-13(23)8-22-6-11(14(24)25)12(7-22)16(17,18)19/h2-5,11-12H,6-8H2,1H3,(H,24,25)(H2,20,21,23,26)/t11-,12-/m1/s1
InChIKeyLTWKDOSTTGAWGE-VXGBXAGGSA-N
MW389.33 g/mol
LogP1.54
Rot. Bonds5

About (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953883) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953883
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H18F3N3O5/c1-27-10-4-2-9(3-5-10)20-15(26)21-13(23)8-22-6-11(14(24)25)12(7-22)16(17,18)19/h2-5,11-12H,6-8H2,1H3,(H,24,25)(H2,20,21,23,26)/t11-,12-/m1/s1
InChIKeyLTWKDOSTTGAWGE-VXGBXAGGSA-N
XLogP1.54
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 120761521
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 106671846
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 2378377
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 27151287
(3S,4S)-1-[3-(4-fluoroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953916
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 26666754
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540742
2-(4-hydroxy-4-phenylpiperidin-1-yl)-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 3053609
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423
(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954430

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953883) is (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(NC(=O)NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LTWKDOSTTGAWGE-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-27-10-4-2-9(3-5-10)20-15(26)21-13(23)8-22-6-11(14(24)25)12(7-22)16(17,18)19/h2-5,11-12H,6-8H2,1H3,(H,24,25)(H2,20,21,23,26)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 389.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).