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

C13H21F3N2O3 — CID 120953850

IUPAC(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21F3N2O3/c1-4-12(2,3)17-10(19)7-18-5-8(11(20)21)9(6-18)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,19)(H,20,21)/t8-,9-/m1/s1
InChIKeyABDOCGYLTUENNY-RKDXNWHRSA-N
MW310.32 g/mol
LogP1.49
Rot. Bonds5

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

(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953850) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953850
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)(C)NC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21F3N2O3/c1-4-12(2,3)17-10(19)7-18-5-8(11(20)21)9(6-18)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,19)(H,20,21)/t8-,9-/m1/s1
InChIKeyABDOCGYLTUENNY-RKDXNWHRSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 79411155
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953663
(3S,4S)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954338
(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954433
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
N-(2-methylbutan-2-yl)-2-[4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 30989737
(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953717
(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953883
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2-methylbutan-2-yl)acetamide
CID 60916171
(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954587

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953850) is (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)(C)NC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ABDOCGYLTUENNY-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-4-12(2,3)17-10(19)7-18-5-8(11(20)21)9(6-18)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,19)(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).