methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate

C14H22F3N3O5 — CID 59610280

IUPACmethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C14H22F3N3O5/c1-8(2)10(18-13(23)25-4)11(21)20-7-19(6-14(15,16)17)5-9(20)12(22)24-3/h8-10H,5-7H2,1-4H3,(H,18,23)/t9-,10-/m0/s1
InChIKeyZJJSKEATSDLHDZ-UWVGGRQHSA-N
MW369.34 g/mol
LogP0.57
Rot. Bonds5

About methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate

methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (PubChem CID 59610280) has the molecular formula C14H22F3N3O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
PubChem CID59610280
Molecular FormulaC14H22F3N3O5
Molecular Weight369.34 g/mol
Exact Mass369.15
IUPAC Namemethyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC)C(C)C
InChIInChI=1S/C14H22F3N3O5/c1-8(2)10(18-13(23)25-4)11(21)20-7-19(6-14(15,16)17)5-9(20)12(22)24-3/h8-10H,5-7H2,1-4H3,(H,18,23)/t9-,10-/m0/s1
InChIKeyZJJSKEATSDLHDZ-UWVGGRQHSA-N
XLogP0.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
CID 158067086
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-4-methylpent-3-enoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate
CID 130415201
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415
methyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidine-4-carboxylate
CID 66620828
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
methyl 2-acetyl-3-[2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 66788956
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536799
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
methyl N-[(2S)-1-[(5S)-5-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67522702

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate (CID 59610280) is methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is COC(=O)N[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C(=O)OC)C(C)C.
What is the InChIKey of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
The InChIKey is ZJJSKEATSDLHDZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22F3N3O5/c1-8(2)10(18-13(23)25-4)11(21)20-7-19(6-14(15,16)17)5-9(20)12(22)24-3/h8-10H,5-7H2,1-4H3,(H,18,23)/t9-,10-/m0/s1.
What are the key properties of methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate?
methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-(2,2,2-trifluoroethyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 59610280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).