methyl 3-(2-methylazepan-1-yl)prop-2-enoate

C11H19NO2 — CID 79897147

IUPACmethyl 3-(2-methylazepan-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCCCC1C
InChIInChI=1S/C11H19NO2/c1-10-6-4-3-5-8-12(10)9-7-11(13)14-2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOFXNLQUNXKEVHN-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.94
Rot. Bonds2

About methyl 3-(2-methylazepan-1-yl)prop-2-enoate

methyl 3-(2-methylazepan-1-yl)prop-2-enoate (PubChem CID 79897147) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 3-(2-methylazepan-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-methylazepan-1-yl)prop-2-enoate
PubChem CID79897147
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 3-(2-methylazepan-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCCCCC1C
InChIInChI=1S/C11H19NO2/c1-10-6-4-3-5-8-12(10)9-7-11(13)14-2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOFXNLQUNXKEVHN-UHFFFAOYSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)prop-2-enoate
CID 79896067
3-(2-methylpyrrolidin-1-yl)prop-2-enoic acid
CID 79896762
tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate
CID 139730431
methyl (E)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-enoate
CID 102782152
methyl 3-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enoate
CID 79897203
methyl (E)-3-dicyclohexylphosphanylprop-2-enoate
CID 101442082
2-(2-methylazepan-1-yl)ethenone
CID 154190225
methyl 3-(3,4-dimethylpiperazin-1-yl)prop-2-enoate
CID 79896522
methyl (Z)-3-(cyclohexanecarbonylamino)prop-2-enoate
CID 71117934
methyl 3-(2-methylazepan-1-yl)propanoate;hydrochloride
CID 20846518
(E)-3-[(2R)-2-methylpyrrolidin-1-yl]prop-2-enal
CID 134850692
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylazepan-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(2-methylazepan-1-yl)prop-2-enoate (CID 79897147) is methyl 3-(2-methylazepan-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-methylazepan-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-methylazepan-1-yl)prop-2-enoate is COC(=O)C=CN1CCCCCC1C.
What is the InChIKey of methyl 3-(2-methylazepan-1-yl)prop-2-enoate?
The InChIKey is OFXNLQUNXKEVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-10-6-4-3-5-8-12(10)9-7-11(13)14-2/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of methyl 3-(2-methylazepan-1-yl)prop-2-enoate?
methyl 3-(2-methylazepan-1-yl)prop-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylazepan-1-yl)prop-2-enoate is sourced from PubChem (CID 79897147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).