ethyl (3S)-3-methylazepane-3-carboxylate

C10H19NO2 — CID 124785367

IUPACethyl (3S)-3-methylazepane-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)CCCCNC1
InChIInChI=1S/C10H19NO2/c1-3-13-9(12)10(2)6-4-5-7-11-8-10/h11H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyBABZDUHGPRGAFQ-JTQLQIEISA-N
MW185.27 g/mol
LogP1.33
Rot. Bonds2

About ethyl (3S)-3-methylazepane-3-carboxylate

ethyl (3S)-3-methylazepane-3-carboxylate (PubChem CID 124785367) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is ethyl (3S)-3-methylazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-methylazepane-3-carboxylate
PubChem CID124785367
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameethyl (3S)-3-methylazepane-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)CCCCNC1
InChIInChI=1S/C10H19NO2/c1-3-13-9(12)10(2)6-4-5-7-11-8-10/h11H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyBABZDUHGPRGAFQ-JTQLQIEISA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144
ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
CID 71756654
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
cyclopropylmethyl 3-methylpiperidine-3-carboxylate
CID 63134595
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-methylpiperidine-3-carboxylate
CID 104563034
propyl 3-methylpyrrolidine-3-carboxylate
CID 63145112
ethyl 3-fluoropiperidine-3-carboxylate;hydrochloride
CID 137331820
butyl 3-methylpyrrolidine-3-carboxylate
CID 63145158
1-ethoxypropan-2-yl 3-methylpiperidine-3-carboxylate
CID 103489080
3-methylpiperidine-3-carbohydrazide
CID 63991806
2-amino-1-(3-methylpiperidin-3-yl)ethanone
CID 115012172

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-methylazepane-3-carboxylate?
The IUPAC name of ethyl (3S)-3-methylazepane-3-carboxylate (CID 124785367) is ethyl (3S)-3-methylazepane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-methylazepane-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-methylazepane-3-carboxylate is CCOC(=O)[C@@]1(C)CCCCNC1.
What is the InChIKey of ethyl (3S)-3-methylazepane-3-carboxylate?
The InChIKey is BABZDUHGPRGAFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-13-9(12)10(2)6-4-5-7-11-8-10/h11H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-methylazepane-3-carboxylate?
ethyl (3S)-3-methylazepane-3-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-methylazepane-3-carboxylate is sourced from PubChem (CID 124785367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).