methyl (4R)-azepane-4-carboxylate

C8H15NO2 — CID 45090253

IUPACmethyl (4R)-azepane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCCNCC1
InChIInChI=1S/C8H15NO2/c1-11-8(10)7-3-2-5-9-6-4-7/h7,9H,2-6H2,1H3/t7-/m1/s1
InChIKeyBFCUJOACQSXTBK-SSDOTTSWSA-N
MW157.21 g/mol
LogP0.55
Rot. Bonds1

About methyl (4R)-azepane-4-carboxylate

methyl (4R)-azepane-4-carboxylate (PubChem CID 45090253) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl (4R)-azepane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-azepane-4-carboxylate
PubChem CID45090253
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl (4R)-azepane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCCNCC1
InChIInChI=1S/C8H15NO2/c1-11-8(10)7-3-2-5-9-6-4-7/h7,9H,2-6H2,1H3/t7-/m1/s1
InChIKeyBFCUJOACQSXTBK-SSDOTTSWSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl cyclohexanecarboxylate;methyl piperidine-4-carboxylate
CID 158261910
methyl piperidine-4-carboxylate;hydrochloride
CID 18783829
methyl (3S)-piperidine-3-carboxylate;hydrochloride
CID 57345867
methyl pyrrolidine-3-carboxylate
CID 4114360
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
ethane;methyl cyclohexanecarboxylate
CID 90871014
methyl 1-piperidin-4-ylpiperidine-3-carboxylate
CID 44607682
methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174559778
(4S)-azepane-4-carboxylic acid
CID 59261053
methyl 2-piperidin-4-ylpiperidine-4-carboxylate
CID 105484069
methyl 3-piperidin-4-yloxycyclobutane-1-carboxylate
CID 146340071

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-azepane-4-carboxylate?
The IUPAC name of methyl (4R)-azepane-4-carboxylate (CID 45090253) is methyl (4R)-azepane-4-carboxylate.
What is the SMILES notation for methyl (4R)-azepane-4-carboxylate?
The canonical SMILES for methyl (4R)-azepane-4-carboxylate is COC(=O)[C@@H]1CCCNCC1.
What is the InChIKey of methyl (4R)-azepane-4-carboxylate?
The InChIKey is BFCUJOACQSXTBK-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-11-8(10)7-3-2-5-9-6-4-7/h7,9H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of methyl (4R)-azepane-4-carboxylate?
methyl (4R)-azepane-4-carboxylate has a molecular weight of 157.21 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-azepane-4-carboxylate is sourced from PubChem (CID 45090253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).