ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate

C17H25NO2 — CID 76967995

IUPACethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CCCN(C)C[C@H]1C
InChIInChI=1S/C17H25NO2/c1-4-20-16(19)17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyBOSULDNQDJLKKL-PBHICJAKSA-N
MW275.39 g/mol
LogP2.85
Rot. Bonds3

About ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate

ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate (PubChem CID 76967995) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate
PubChem CID76967995
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccccc2)CCCN(C)C[C@H]1C
InChIInChI=1S/C17H25NO2/c1-4-20-16(19)17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyBOSULDNQDJLKKL-PBHICJAKSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70147210
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CID 102087442
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
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ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate
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ethyl 2-[[di(propan-2-yl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218496
ethyl 1-(oxolan-2-ylmethyl)-4-phenylpiperidine-4-carboxylate
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CID 10332326

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate?
The IUPAC name of ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate (CID 76967995) is ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate is CCOC(=O)[C@@]1(c2ccccc2)CCCN(C)C[C@H]1C.
What is the InChIKey of ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate?
The InChIKey is BOSULDNQDJLKKL-PBHICJAKSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-20-16(19)17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate?
ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1,3-dimethyl-4-phenylazepane-4-carboxylate is sourced from PubChem (CID 76967995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).