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

C14H21F3N2O5 — CID 66969683

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CC1=O
InChIInChI=1S/C14H21F3N2O5/c1-13(2,3)24-12(23)18-9(5-11(21)22)7-19-6-8(4-10(19)20)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,23)(H,21,22)/t8?,9-/m0/s1
InChIKeyCEMHBGRBKXEOHF-GKAPJAKFSA-N
MW354.33 g/mol
LogP1.77
Rot. Bonds5

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

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 66969683) has the molecular formula C14H21F3N2O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID66969683
Molecular FormulaC14H21F3N2O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CC1=O
InChIInChI=1S/C14H21F3N2O5/c1-13(2,3)24-12(23)18-9(5-11(21)22)7-19-6-8(4-10(19)20)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,23)(H,21,22)/t8?,9-/m0/s1
InChIKeyCEMHBGRBKXEOHF-GKAPJAKFSA-N
XLogP1.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(3R,4R)-4-amino-1-((tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 44272289
(3R,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 492445
4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 503252
(3S,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 40461050
4-({[(Tert-butoxy)carbonyl]amino}methyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 138046196
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162402427
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate
CID 66969938
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid
CID 66969939
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]ethyl]butanoic acid
CID 66969940
(3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 68431805
Tert-butyl 3-(cyclopropanecarbonylamino)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 69560149

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (CID 66969683) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CC1=O.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is CEMHBGRBKXEOHF-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H21F3N2O5/c1-13(2,3)24-12(23)18-9(5-11(21)22)7-19-6-8(4-10(19)20)14(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,23)(H,21,22)/t8?,9-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 354.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 66969683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).