butyl 5-methyl-1,4-diazepane-1-carboxylate

C11H22N2O2 — CID 82241789

IUPACbutyl 5-methyl-1,4-diazepane-1-carboxylate
SMILESCCCCOC(=O)N1CCNC(C)CC1
InChIInChI=1S/C11H22N2O2/c1-3-4-9-15-11(14)13-7-5-10(2)12-6-8-13/h10,12H,3-9H2,1-2H3
InChIKeyAVOKPCYREBKVAP-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.61
Rot. Bonds3

About butyl 5-methyl-1,4-diazepane-1-carboxylate

butyl 5-methyl-1,4-diazepane-1-carboxylate (PubChem CID 82241789) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is butyl 5-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-1,4-diazepane-1-carboxylate
PubChem CID82241789
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namebutyl 5-methyl-1,4-diazepane-1-carboxylate
SMILESCCCCOC(=O)N1CCNC(C)CC1
InChIInChI=1S/C11H22N2O2/c1-3-4-9-15-11(14)13-7-5-10(2)12-6-8-13/h10,12H,3-9H2,1-2H3
InChIKeyAVOKPCYREBKVAP-UHFFFAOYSA-N
XLogP1.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 4-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxylate
CID 70848394
butyl 4-(3-iodopropyl)piperidine-1-carboxylate
CID 151178027
butyl 4-carbamimidoylpiperidine-1-carboxylate
CID 57232274
butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 70848391
butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
CID 118142587
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445

Frequently Asked Questions

What is the IUPAC name of butyl 5-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of butyl 5-methyl-1,4-diazepane-1-carboxylate (CID 82241789) is butyl 5-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for butyl 5-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for butyl 5-methyl-1,4-diazepane-1-carboxylate is CCCCOC(=O)N1CCNC(C)CC1.
What is the InChIKey of butyl 5-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is AVOKPCYREBKVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-3-4-9-15-11(14)13-7-5-10(2)12-6-8-13/h10,12H,3-9H2,1-2H3.
What are the key properties of butyl 5-methyl-1,4-diazepane-1-carboxylate?
butyl 5-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).