ethyl (3R)-3-phenylazepane-1-carboxylate

C15H21NO2 — CID 99975055

IUPACethyl (3R)-3-phenylazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@H](c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)16-11-7-6-10-14(12-16)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1
InChIKeyPDLPCCHOPWNZHO-AWEZNQCLSA-N
MW247.34 g/mol
LogP3.41
Rot. Bonds2

About ethyl (3R)-3-phenylazepane-1-carboxylate

ethyl (3R)-3-phenylazepane-1-carboxylate (PubChem CID 99975055) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (3R)-3-phenylazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-phenylazepane-1-carboxylate
PubChem CID99975055
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (3R)-3-phenylazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@H](c2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)16-11-7-6-10-14(12-16)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1
InChIKeyPDLPCCHOPWNZHO-AWEZNQCLSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-phenylazepane-1-carboxylate?
The IUPAC name of ethyl (3R)-3-phenylazepane-1-carboxylate (CID 99975055) is ethyl (3R)-3-phenylazepane-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-phenylazepane-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-phenylazepane-1-carboxylate is CCOC(=O)N1CCCC[C@H](c2ccccc2)C1.
What is the InChIKey of ethyl (3R)-3-phenylazepane-1-carboxylate?
The InChIKey is PDLPCCHOPWNZHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-18-15(17)16-11-7-6-10-14(12-16)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3R)-3-phenylazepane-1-carboxylate?
ethyl (3R)-3-phenylazepane-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-phenylazepane-1-carboxylate is sourced from PubChem (CID 99975055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).