[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H29F3N2O6 — CID 146488980

IUPAC[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCN(C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O6/c1-19(2,3)15(25-17(28)32-20(4,5)6)16(27)30-12-31-18(29)26(7)14-10-8-13(9-11-14)21(22,23)24/h8-11,15H,12H2,1-7H3,(H,25,28)/t15-/m1/s1
InChIKeyRKCVTUXYAFLNFA-OAHLLOKOSA-N
MW462.47 g/mol
LogP4.72
Rot. Bonds5

About [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 146488980) has the molecular formula C21H29F3N2O6 and a molecular weight of 462.47 g/mol. Its IUPAC name is [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID146488980
Molecular FormulaC21H29F3N2O6
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Name[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCN(C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H29F3N2O6/c1-19(2,3)15(25-17(28)32-20(4,5)6)16(27)30-12-31-18(29)26(7)14-10-8-13(9-11-14)21(22,23)24/h8-11,15H,12H2,1-7H3,(H,25,28)/t15-/m1/s1
InChIKeyRKCVTUXYAFLNFA-OAHLLOKOSA-N
XLogP4.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-aminobutanoate;[methyl-(4-methylphenyl)carbamoyl]oxymethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 163944476
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558

Frequently Asked Questions

What is the IUPAC name of [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 146488980) is [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CN(C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is RKCVTUXYAFLNFA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29F3N2O6/c1-19(2,3)15(25-17(28)32-20(4,5)6)16(27)30-12-31-18(29)26(7)14-10-8-13(9-11-14)21(22,23)24/h8-11,15H,12H2,1-7H3,(H,25,28)/t15-/m1/s1.
What are the key properties of [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 462.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[4-(trifluoromethyl)phenyl]carbamoyl]oxymethyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 146488980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).