methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate

C12H22N2O2 — CID 65075483

IUPACmethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
SMILESC=CCNC1(C(=O)OC)CCCN(C)CC1
InChIInChI=1S/C12H22N2O2/c1-4-8-13-12(11(15)16-3)6-5-9-14(2)10-7-12/h4,13H,1,5-10H2,2-3H3
InChIKeyYOMGCJMLCOJQDQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.79
Rot. Bonds4

About methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate

methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate (PubChem CID 65075483) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
PubChem CID65075483
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
SMILESC=CCNC1(C(=O)OC)CCCN(C)CC1
InChIInChI=1S/C12H22N2O2/c1-4-8-13-12(11(15)16-3)6-5-9-14(2)10-7-12/h4,13H,1,5-10H2,2-3H3
InChIKeyYOMGCJMLCOJQDQ-UHFFFAOYSA-N
XLogP0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-methyl-4-(prop-2-enylamino)azepane-4-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

ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
CID 65075484
methyl 1-methylsulfonyl-4-(prop-2-enylamino)piperidine-4-carboxylate
CID 114239317
ethyl 1-methyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62976971
methyl 1-propan-2-yl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353674
ethyl 1-(prop-2-enylamino)cyclopropane-1-carboxylate
CID 103439526
methyl 1-methyl-3-(prop-2-ynylamino)pyrrolidine-3-carboxylate
CID 62977159
ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
CID 62354104
methyl 1-(2-hydroxyethylamino)cyclobutane-1-carboxylate
CID 136574717
methyl 4-(cyclopropylmethylamino)-1-propan-2-ylazepane-4-carboxylate
CID 65076110
methyl 3-[2-(dimethylamino)ethylamino]-1-methylpyrrolidine-3-carboxylate
CID 62976966
methyl 3-(2-methoxyethylamino)-1-methylpyrrolidine-3-carboxylate
CID 62977535
methyl 1-methyl-3-(2-methylpropylamino)pyrrolidine-3-carboxylate
CID 62977346

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
The IUPAC name of methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate (CID 65075483) is methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
The canonical SMILES for methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate is C=CCNC1(C(=O)OC)CCCN(C)CC1.
What is the InChIKey of methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
The InChIKey is YOMGCJMLCOJQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-8-13-12(11(15)16-3)6-5-9-14(2)10-7-12/h4,13H,1,5-10H2,2-3H3.
What are the key properties of methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate?
methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate is sourced from PubChem (CID 65075483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).