aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate

C13H16Cl2N2O3 — CID 66980869

IUPACaminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESNCOC(=O)N1CCOCC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O3/c14-11-2-1-9(5-12(11)15)10-6-17(3-4-19-7-10)13(18)20-8-16/h1-2,5,10H,3-4,6-8,16H2
InChIKeyGDAXJDNDZAWZFA-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.46
Rot. Bonds2

About aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate

aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66980869) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nameaminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID66980869
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Nameaminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESNCOC(=O)N1CCOCC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O3/c14-11-2-1-9(5-12(11)15)10-6-17(3-4-19-7-10)13(18)20-8-16/h1-2,5,10H,3-4,6-8,16H2
InChIKeyGDAXJDNDZAWZFA-UHFFFAOYSA-N
XLogP2.46
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(3,4-dichlorophenyl)cyclobutyl]morpholine-4-carboximidamide
CID 120679856
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975120
2-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methoxypropan-1-one
CID 120988781
(3-aminocyclohexyl)-[2-(3,4-dichlorophenyl)morpholin-4-yl]methanone;hydrochloride
CID 119769890
2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methoxyethoxy)ethanone
CID 56749922
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
ethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-5-carboxylate
CID 66975842
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
(9-amino-3-bicyclo[3.3.1]nonanyl)-[2-(3,4-dichlorophenyl)morpholin-4-yl]methanone;hydrochloride
CID 120988782
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748

Frequently Asked Questions

What is the IUPAC name of aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate (CID 66980869) is aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate is NCOC(=O)N1CCOCC(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is GDAXJDNDZAWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-11-2-1-9(5-12(11)15)10-6-17(3-4-19-7-10)13(18)20-8-16/h1-2,5,10H,3-4,6-8,16H2.
What are the key properties of aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66980869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).