(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H20F3N3O4 — CID 120954404

IUPAC(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H20F3N3O4/c1-6(2)17-12(23)18-10(20)7(3)19-4-8(11(21)22)9(5-19)13(14,15)16/h6-9H,4-5H2,1-3H3,(H,21,22)(H2,17,18,20,23)/t7?,8-,9-/m1/s1
InChIKeyMMUXVZKXCVCNSN-CFCGPWAMSA-N
MW339.31 g/mol
LogP0.80
Rot. Bonds4

About (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954404) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954404
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H20F3N3O4/c1-6(2)17-12(23)18-10(20)7(3)19-4-8(11(21)22)9(5-19)13(14,15)16/h6-9H,4-5H2,1-3H3,(H,21,22)(H2,17,18,20,23)/t7?,8-,9-/m1/s1
InChIKeyMMUXVZKXCVCNSN-CFCGPWAMSA-N
XLogP0.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954404) is (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)NC(=O)NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MMUXVZKXCVCNSN-CFCGPWAMSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-6(2)17-12(23)18-10(20)7(3)19-4-8(11(21)22)9(5-19)13(14,15)16/h6-9H,4-5H2,1-3H3,(H,21,22)(H2,17,18,20,23)/t7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).