methyl 1,3-diazepane-1-carboxylate

C7H14N2O2 — CID 151695586

IUPACmethyl 1,3-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCCNC1
InChIInChI=1S/C7H14N2O2/c1-11-7(10)9-5-3-2-4-8-6-9/h8H,2-6H2,1H3
InChIKeyRDMFMPFOXKMIOV-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.40
Rot. Bonds

About methyl 1,3-diazepane-1-carboxylate

methyl 1,3-diazepane-1-carboxylate (PubChem CID 151695586) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 1,3-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-diazepane-1-carboxylate
PubChem CID151695586
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namemethyl 1,3-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCCNC1
InChIInChI=1S/C7H14N2O2/c1-11-7(10)9-5-3-2-4-8-6-9/h8H,2-6H2,1H3
InChIKeyRDMFMPFOXKMIOV-UHFFFAOYSA-N
XLogP0.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1,3-diazepane-1-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

CID 123683302
CID 123683302
methyl 4-methylazocane-1-carboxylate
CID 91583832
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
methyl 2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 83906845
methyl 3-piperidin-4-ylpyrrolidine-1-carboxylate
CID 115269595
methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808697
methyl 3-acetylpiperidine-1-carboxylate
CID 59841149
pyrrolidine-1-carbonyl piperazine-1-carboxylate
CID 169258310
methyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 82511495
methyl 1,2,3,4,4a,5,6,8,9,9a-decahydropyrido[2,3-d]azepine-7-carboxylate
CID 83848939
methyl 4-(cyclobutanecarbonyl)piperazine-1-carboxylate
CID 110818476
methyl acetate;piperidine;hydrochloride
CID 157161388

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-diazepane-1-carboxylate?
The IUPAC name of methyl 1,3-diazepane-1-carboxylate (CID 151695586) is methyl 1,3-diazepane-1-carboxylate.
What is the SMILES notation for methyl 1,3-diazepane-1-carboxylate?
The canonical SMILES for methyl 1,3-diazepane-1-carboxylate is COC(=O)N1CCCCNC1.
What is the InChIKey of methyl 1,3-diazepane-1-carboxylate?
The InChIKey is RDMFMPFOXKMIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-11-7(10)9-5-3-2-4-8-6-9/h8H,2-6H2,1H3.
What are the key properties of methyl 1,3-diazepane-1-carboxylate?
methyl 1,3-diazepane-1-carboxylate has a molecular weight of 158.20 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-diazepane-1-carboxylate is sourced from PubChem (CID 151695586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).