propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C13H17NO4 — CID 54924505

IUPACpropan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCC(C)OC(=O)c1cc2c(cc1N)OCCCO2
InChIInChI=1S/C13H17NO4/c1-8(2)18-13(15)9-6-11-12(7-10(9)14)17-5-3-4-16-11/h6-8H,3-5,14H2,1-2H3
InChIKeyOROZQADAUWCROJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.00
Rot. Bonds2

About propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 54924505) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID54924505
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namepropan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCC(C)OC(=O)c1cc2c(cc1N)OCCCO2
InChIInChI=1S/C13H17NO4/c1-8(2)18-13(15)9-6-11-12(7-10(9)14)17-5-3-4-16-11/h6-8H,3-5,14H2,1-2H3
InChIKeyOROZQADAUWCROJ-UHFFFAOYSA-N
XLogP2.00
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 82550278
methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
CID 43551379
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
propan-2-yl 5-amino-2-fluoropyridine-4-carboxylate
CID 133057091
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543579
6-amino-N-methyl-N-(3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103542861
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
CID 43549090

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 54924505) is propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is CC(C)OC(=O)c1cc2c(cc1N)OCCCO2.
What is the InChIKey of propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is OROZQADAUWCROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)18-13(15)9-6-11-12(7-10(9)14)17-5-3-4-16-11/h6-8H,3-5,14H2,1-2H3.
What are the key properties of propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 54924505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).