tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate

C19H29NO3 — CID 129025148

IUPACtert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)CC1(C)CN(C(=O)OC(C)(C)C)Cc2ccccc2O1
InChIInChI=1S/C19H29NO3/c1-14(2)11-19(6)13-20(17(21)23-18(3,4)5)12-15-9-7-8-10-16(15)22-19/h7-10,14H,11-13H2,1-6H3
InChIKeyGNHUFFSGMXPGCS-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate

tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate (PubChem CID 129025148) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate
PubChem CID129025148
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)CC1(C)CN(C(=O)OC(C)(C)C)Cc2ccccc2O1
InChIInChI=1S/C19H29NO3/c1-14(2)11-19(6)13-20(17(21)23-18(3,4)5)12-15-9-7-8-10-16(15)22-19/h7-10,14H,11-13H2,1-6H3
InChIKeyGNHUFFSGMXPGCS-UHFFFAOYSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
CID 171146540
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270
tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate
CID 91498331

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate (CID 129025148) is tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate is CC(C)CC1(C)CN(C(=O)OC(C)(C)C)Cc2ccccc2O1.
What is the InChIKey of tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate?
The InChIKey is GNHUFFSGMXPGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14(2)11-19(6)13-20(17(21)23-18(3,4)5)12-15-9-7-8-10-16(15)22-19/h7-10,14H,11-13H2,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate?
tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 129025148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).