methyl 1,4-diazepane-2-carboxylate

C7H14N2O2 — CID 45358161

IUPACmethyl 1,4-diazepane-2-carboxylate
SMILESCOC(=O)C1CNCCCN1
InChIInChI=1S/C7H14N2O2/c1-11-7(10)6-5-8-3-2-4-9-6/h6,8-9H,2-5H2,1H3
InChIKeyRJXUBTXXVKZZPI-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.89
Rot. Bonds1

About methyl 1,4-diazepane-2-carboxylate

methyl 1,4-diazepane-2-carboxylate (PubChem CID 45358161) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 1,4-diazepane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-diazepane-2-carboxylate
PubChem CID45358161
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namemethyl 1,4-diazepane-2-carboxylate
SMILESCOC(=O)C1CNCCCN1
InChIInChI=1S/C7H14N2O2/c1-11-7(10)6-5-8-3-2-4-9-6/h6,8-9H,2-5H2,1H3
InChIKeyRJXUBTXXVKZZPI-UHFFFAOYSA-N
XLogP-0.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1,4-diazepane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-aziridine-2-carboxylate
CID 10329257
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
ethyl piperazine-2-carboxylate
CID 10633257
methyl (3S)-piperidine-3-carboxylate;hydrochloride
CID 57345867
methyl (2S,5S)-5-methylpiperazine-2-carboxylate
CID 124669231
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
methyl 5-chloropiperazine-2-carboxylate
CID 55265097
methyl 4-cyclobutylpiperidine-2-carboxylate
CID 117258404
methyl pyrrolidine-3-carboxylate
CID 4114360
methyl 4-cyclopropylpiperidine-2-carboxylate
CID 117258400
methyl (3S)-morpholine-3-carboxylate;hydrochloride
CID 42614245
methyl (3R)-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 86767726

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-diazepane-2-carboxylate?
The IUPAC name of methyl 1,4-diazepane-2-carboxylate (CID 45358161) is methyl 1,4-diazepane-2-carboxylate.
What is the SMILES notation for methyl 1,4-diazepane-2-carboxylate?
The canonical SMILES for methyl 1,4-diazepane-2-carboxylate is COC(=O)C1CNCCCN1.
What is the InChIKey of methyl 1,4-diazepane-2-carboxylate?
The InChIKey is RJXUBTXXVKZZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-11-7(10)6-5-8-3-2-4-9-6/h6,8-9H,2-5H2,1H3.
What are the key properties of methyl 1,4-diazepane-2-carboxylate?
methyl 1,4-diazepane-2-carboxylate has a molecular weight of 158.20 g/mol, XLogP of -0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-diazepane-2-carboxylate is sourced from PubChem (CID 45358161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).