methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate

C18H22F3N3O5 — CID 171790813

IUPACmethyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccnc(NC(=O)OC(C)(C)C)c2)C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C18H22F3N3O5/c1-16(2,3)29-15(27)24-12-7-10(5-6-22-12)8-17(14(26)28-4)9-11(18(19,20)21)23-13(17)25/h5-7,11H,8-9H2,1-4H3,(H,23,25)(H,22,24,27)/t11-,17?/m0/s1
InChIKeyGTHSTYXBVJRLIJ-PIJUOJQZSA-N
MW417.38 g/mol
LogP2.58
Rot. Bonds4

About methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 171790813) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID171790813
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Namemethyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccnc(NC(=O)OC(C)(C)C)c2)C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C18H22F3N3O5/c1-16(2,3)29-15(27)24-12-7-10(5-6-22-12)8-17(14(26)28-4)9-11(18(19,20)21)23-13(17)25/h5-7,11H,8-9H2,1-4H3,(H,23,25)(H,22,24,27)/t11-,17?/m0/s1
InChIKeyGTHSTYXBVJRLIJ-PIJUOJQZSA-N
XLogP2.58
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[2-methoxy-1-[(5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]ethyl]-2-pyridinyl]carbamate
CID 171791040
tert-butyl N-[2-oxo-2-[[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]amino]ethyl]carbamate
CID 171790739
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
CID 71000664
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]butanedioic acid
CID 57303768
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 58793956
4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975
tert-butyl N-[5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]pyridazin-3-yl]carbamate
CID 154642710
tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 59506100

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 171790813) is methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1(Cc2ccnc(NC(=O)OC(C)(C)C)c2)C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is GTHSTYXBVJRLIJ-PIJUOJQZSA-N. The full InChI is InChI=1S/C18H22F3N3O5/c1-16(2,3)29-15(27)24-12-7-10(5-6-22-12)8-17(14(26)28-4)9-11(18(19,20)21)23-13(17)25/h5-7,11H,8-9H2,1-4H3,(H,23,25)(H,22,24,27)/t11-,17?/m0/s1.
What are the key properties of methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 417.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 171790813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).