(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate

C20H30F3N3O3 — CID 123632441

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate
SMILESCC1Nc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2OC1CC(C)(C)C(C)N
InChIInChI=1S/C20H30F3N3O3/c1-11-16(10-18(3,4)12(2)24)28-15-8-7-13(9-14(15)25-11)26-17(27)29-19(5,6)20(21,22)23/h7-9,11-12,16,25H,10,24H2,1-6H3,(H,26,27)
InChIKeyDEWAJSGYZQTDBV-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.90
Rot. Bonds5

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123632441) has the molecular formula C20H30F3N3O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate
PubChem CID123632441
Molecular FormulaC20H30F3N3O3
Molecular Weight417.47 g/mol
Exact Mass417.22
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate
SMILESCC1Nc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2OC1CC(C)(C)C(C)N
InChIInChI=1S/C20H30F3N3O3/c1-11-16(10-18(3,4)12(2)24)28-15-8-7-13(9-14(15)25-11)26-17(27)29-19(5,6)20(21,22)23/h7-9,11-12,16,25H,10,24H2,1-6H3,(H,26,27)
InChIKeyDEWAJSGYZQTDBV-UHFFFAOYSA-N
XLogP4.90
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 118191640
2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
CID 131990525
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123637752
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-amino-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123486029
(2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
CID 118191676
3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid
CID 118163414
methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate
CID 118163503
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187295
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118169333
2-hydroxy-2-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638074
2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84639220

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate (CID 123632441) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate is CC1Nc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2OC1CC(C)(C)C(C)N.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is DEWAJSGYZQTDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O3/c1-11-16(10-18(3,4)12(2)24)28-15-8-7-13(9-14(15)25-11)26-17(27)29-19(5,6)20(21,22)23/h7-9,11-12,16,25H,10,24H2,1-6H3,(H,26,27).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 417.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123632441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).