3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid

C18H29F3N2O5 — CID 66969940

IUPAC3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN1CC(C(F)(F)F)CC1=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)13(14(25)26)11(22-15(27)28-17(4,5)6)9-23-8-10(7-12(23)24)18(19,20)21/h10-11,13H,7-9H2,1-6H3,(H,22,27)(H,25,26)/t10?,11-,13?/m1/s1
InChIKeyNJPHNNJHKDLHIS-QWKFWESOSA-N
MW410.43 g/mol
LogP3.04
Rot. Bonds5

About 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid

3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid (PubChem CID 66969940) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid
PubChem CID66969940
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN1CC(C(F)(F)F)CC1=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)13(14(25)26)11(22-15(27)28-17(4,5)6)9-23-8-10(7-12(23)24)18(19,20)21/h10-11,13H,7-9H2,1-6H3,(H,22,27)(H,25,26)/t10?,11-,13?/m1/s1
InChIKeyNJPHNNJHKDLHIS-QWKFWESOSA-N
XLogP3.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid (CID 66969940) is 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid is CC(C)(C)OC(=O)N[C@H](CN1CC(C(F)(F)F)CC1=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid?
The InChIKey is NJPHNNJHKDLHIS-QWKFWESOSA-N. The full InChI is InChI=1S/C18H29F3N2O5/c1-16(2,3)13(14(25)26)11(22-15(27)28-17(4,5)6)9-23-8-10(7-12(23)24)18(19,20)21/h10-11,13H,7-9H2,1-6H3,(H,22,27)(H,25,26)/t10?,11-,13?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid?
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid has a molecular weight of 410.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid is sourced from PubChem (CID 66969940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).