ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C13H22F3NO4 — CID 172626143

IUPACethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC.CC(C)(C)OC(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16F3NO4.C2H6/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17;1-2/h6-7H,4-5H2,1-3H3,(H,16,17);1-2H3/t6-,7+;/m1./s1
InChIKeyCFSCLNTUYNMKTQ-HHQFNNIRSA-N
MW313.32 g/mol
LogP3.29
Rot. Bonds1

About ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 172626143) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID172626143
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Nameethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC.CC(C)(C)OC(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16F3NO4.C2H6/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17;1-2/h6-7H,4-5H2,1-3H3,(H,16,17);1-2H3/t6-,7+;/m1./s1
InChIKeyCFSCLNTUYNMKTQ-HHQFNNIRSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)piperidine-2-carboxylic acid
CID 102567569
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl 2-amino-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141407795
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
CID 146049042
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 172626143) is ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is CC.CC(C)(C)OC(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CFSCLNTUYNMKTQ-HHQFNNIRSA-N. The full InChI is InChI=1S/C11H16F3NO4.C2H6/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17;1-2/h6-7H,4-5H2,1-3H3,(H,16,17);1-2H3/t6-,7+;/m1./s1.
What are the key properties of ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 313.32 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172626143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).