[(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate

C13H21F3N4O3 — CID 165393968

IUPAC[(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate
SMILESC/N=C(/C=C(N)C(F)(F)F)OCC(=O)[C@@H](N)C[C@@H]1CCNC1O
InChIInChI=1S/C13H21F3N4O3/c1-19-11(5-10(18)13(14,15)16)23-6-9(21)8(17)4-7-2-3-20-12(7)22/h5,7-8,12,20,22H,2-4,6,17-18H2,1H3/b10-5?,19-11-/t7-,8-,12?/m0/s1
InChIKeyVLUNBUVPSOPBAF-ZXSCIBHCSA-N
MW338.33 g/mol
LogP-0.35
Rot. Bonds6

About [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate

[(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate (PubChem CID 165393968) has the molecular formula C13H21F3N4O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate.

Molecular Properties

Compound Name[(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate
PubChem CID165393968
Molecular FormulaC13H21F3N4O3
Molecular Weight338.33 g/mol
Exact Mass338.16
IUPAC Name[(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate
SMILESC/N=C(/C=C(N)C(F)(F)F)OCC(=O)[C@@H](N)C[C@@H]1CCNC1O
InChIInChI=1S/C13H21F3N4O3/c1-19-11(5-10(18)13(14,15)16)23-6-9(21)8(17)4-7-2-3-20-12(7)22/h5,7-8,12,20,22H,2-4,6,17-18H2,1H3/b10-5?,19-11-/t7-,8-,12?/m0/s1
InChIKeyVLUNBUVPSOPBAF-ZXSCIBHCSA-N
XLogP-0.35
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-N-[(2S)-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxo-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 170024836
(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 166170193
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-hydroxypyrrolidin-3-yl]propanoate
CID 167229610
(2S)-2-amino-4,4-difluoro-1-(2-propan-2-yloxycyclohexyl)pentan-3-one
CID 154415706
(2S,3S)-3-[(dimethylamino)methyl]pyrrolidine-2-carboxamide
CID 58092781
2-[2-(trifluoromethyl)pyrrolidin-3-yl]acetic acid
CID 83831293
4-cyclopropyl-1,1,1-trifluoro-4-iodoiminobut-2-en-2-amine
CID 147169530
4-amino-5-cyclohexyl-2,2-difluoro-3-oxopentanoic acid
CID 19840695
(Z)-1,1,1-trifluoro-4-(2-methylpropylimino)-4-(5-propan-2-yl-1,2-dihydropyridazin-3-yl)but-2-en-2-amine
CID 171811521
tert-butyl N-[[2-(2-methylpropyl)pyrrolidin-3-yl]methyl]carbamate
CID 84805368
2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate
CID 162555497
ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
CID 162602712

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
The IUPAC name of [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate (CID 165393968) is [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate.
What is the SMILES notation for [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
The canonical SMILES for [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate is C/N=C(/C=C(N)C(F)(F)F)OCC(=O)[C@@H](N)C[C@@H]1CCNC1O.
What is the InChIKey of [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
The InChIKey is VLUNBUVPSOPBAF-ZXSCIBHCSA-N. The full InChI is InChI=1S/C13H21F3N4O3/c1-19-11(5-10(18)13(14,15)16)23-6-9(21)8(17)4-7-2-3-20-12(7)22/h5,7-8,12,20,22H,2-4,6,17-18H2,1H3/b10-5?,19-11-/t7-,8-,12?/m0/s1.
What are the key properties of [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
[(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate has a molecular weight of 338.33 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-4-[(3S)-2-hydroxypyrrolidin-3-yl]-2-oxobutyl] 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate is sourced from PubChem (CID 165393968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).