(3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3NO4 — CID 120950361

IUPAC(3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)9-6-16(5-8(9)11(18)19)10(17)7-1-3-20-4-2-7/h7-9H,1-6H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyVGHAQMPPSFFQDF-RKDXNWHRSA-N
MW295.26 g/mol
LogP1.13
Rot. Bonds2

About (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950361) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950361
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name(3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)9-6-16(5-8(9)11(18)19)10(17)7-1-3-20-4-2-7/h7-9H,1-6H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyVGHAQMPPSFFQDF-RKDXNWHRSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Oxan-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 43609553
3-Ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 89462423
1-[3-(2,2,2-Trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63030408
1-(Oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709593
1-(Oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709825
4-Methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63721699
1-(4-Methoxy-3-methylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80365446
1-(4-Ethoxybutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80365575
5-Oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
CID 83192025
1-[3-(2,2-Difluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 103205956
1-[3-(2,2-Difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 103205999
(3S,4S)-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 105578644

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950361) is (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VGHAQMPPSFFQDF-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)9-6-16(5-8(9)11(18)19)10(17)7-1-3-20-4-2-7/h7-9H,1-6H2,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(oxane-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).