tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C19H26N2O4 — CID 68578725

IUPACtert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2C(=O)N2CCCC2)C1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-11-12-24-16-14(13-21)7-6-8-15(16)17(22)20-9-4-5-10-20/h6-8H,4-5,9-13H2,1-3H3
InChIKeyPYBDVDMLVYBYOE-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578725) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578725
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2C(=O)N2CCCC2)C1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-11-12-24-16-14(13-21)7-6-8-15(16)17(22)20-9-4-5-10-20/h6-8H,4-5,9-13H2,1-3H3
InChIKeyPYBDVDMLVYBYOE-UHFFFAOYSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578326
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578732
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 121339177
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate
CID 110123448
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl 4-(3,4-dihydro-2H-pyran-6-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 126834665
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
CID 172799527
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578725) is tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(cccc2C(=O)N2CCCC2)C1.
What is the InChIKey of tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is PYBDVDMLVYBYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-11-12-24-16-14(13-21)7-6-8-15(16)17(22)20-9-4-5-10-20/h6-8H,4-5,9-13H2,1-3H3.
What are the key properties of tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).