[4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate

C16H20N2O5 — CID 150313874

IUPAC[4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)C2CCCNC(=O)C2N)cc1
InChIInChI=1S/C16H20N2O5/c1-2-22-16(21)23-11-7-5-10(6-8-11)14(19)12-4-3-9-18-15(20)13(12)17/h5-8,12-13H,2-4,9,17H2,1H3,(H,18,20)
InChIKeyGMERAMFDDQFTSM-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.26
Rot. Bonds4

About [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate

[4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate (PubChem CID 150313874) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate
PubChem CID150313874
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name[4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)C2CCCNC(=O)C2N)cc1
InChIInChI=1S/C16H20N2O5/c1-2-22-16(21)23-11-7-5-10(6-8-11)14(19)12-4-3-9-18-15(20)13(12)17/h5-8,12-13H,2-4,9,17H2,1H3,(H,18,20)
InChIKeyGMERAMFDDQFTSM-UHFFFAOYSA-N
XLogP1.26
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
(2-aminocyclohexyl)-(4-propoxyphenyl)methanone
CID 116579889
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
ethyl [4-(2-iodoacetyl)phenyl] carbonate
CID 89348035
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
CID 101041543
(3S)-3-amino-N-decyl-2-oxoazepane-4-carboxamide
CID 154298627
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
[4-[4-[(2-cyclohexylideneacetyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930527
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-(2-methylpropoxycarbonylamino)piperidine-1-carbonyl]phenyl] carbonate
CID 108563373

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate?
The IUPAC name of [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate (CID 150313874) is [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate.
What is the SMILES notation for [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate?
The canonical SMILES for [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)C2CCCNC(=O)C2N)cc1.
What is the InChIKey of [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate?
The InChIKey is GMERAMFDDQFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-22-16(21)23-11-7-5-10(6-8-11)14(19)12-4-3-9-18-15(20)13(12)17/h5-8,12-13H,2-4,9,17H2,1H3,(H,18,20).
What are the key properties of [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate?
[4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate has a molecular weight of 320.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate is sourced from PubChem (CID 150313874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).