3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid

C13H21F3N2O4S — CID 107322319

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O4S/c1-11(2,3)22-10(21)17-12(9(19)20)4-5-18(8-12)6-7-23-13(14,15)16/h4-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyOVNVVVCBKKHLAG-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.29
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107322319) has the molecular formula C13H21F3N2O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID107322319
Molecular FormulaC13H21F3N2O4S
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O4S/c1-11(2,3)22-10(21)17-12(9(19)20)4-5-18(8-12)6-7-23-13(14,15)16/h4-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyOVNVVVCBKKHLAG-UHFFFAOYSA-N
XLogP2.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107321838
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 177032527
1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322135
1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322462
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322669
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319277
1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid (CID 107322319) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCN(CCSC(F)(F)F)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OVNVVVCBKKHLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4S/c1-11(2,3)22-10(21)17-12(9(19)20)4-5-18(8-12)6-7-23-13(14,15)16/h4-8H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 358.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107322319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).