phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate

C17H22N2O3 — CID 110799294

IUPACphenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C17H22N2O3/c20-16(14-6-4-7-14)18-10-5-11-19(13-12-18)17(21)22-15-8-2-1-3-9-15/h1-3,8-9,14H,4-7,10-13H2
InChIKeyIQCXBHDNAMZFEX-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.52
Rot. Bonds2

About phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate

phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110799294) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110799294
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namephenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C17H22N2O3/c20-16(14-6-4-7-14)18-10-5-11-19(13-12-18)17(21)22-15-8-2-1-3-9-15/h1-3,8-9,14H,4-7,10-13H2
InChIKeyIQCXBHDNAMZFEX-UHFFFAOYSA-N
XLogP2.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 4-(piperidine-1-carbonyl)piperidine-1-carboxylate
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(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
phenyl 4-[1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 154858593
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
phenyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 60725156
phenyl 3-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 63719182
phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252389

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate (CID 110799294) is phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate is O=C(Oc1ccccc1)N1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is IQCXBHDNAMZFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(14-6-4-7-14)18-10-5-11-19(13-12-18)17(21)22-15-8-2-1-3-9-15/h1-3,8-9,14H,4-7,10-13H2.
What are the key properties of phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate?
phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).