ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

C14H17NO2 — CID 153306997

IUPACethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)13-11-8-15(9-12(11)13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12+,13?
InChIKeyNMMUGTHLWARZNU-FUNVUKJBSA-N
MW231.30 g/mol
LogP1.93
Rot. Bonds3

About ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 153306997) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID153306997
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nameethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1[C@H]2CN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)13-11-8-15(9-12(11)13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12+,13?
InChIKeyNMMUGTHLWARZNU-FUNVUKJBSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 126559698
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamic acid
CID 69232733
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
[(Z)-[amino-(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methylidene]amino] 2-chloroacetate;N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
CID 172922354
ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
CID 153307095

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 153306997) is ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@H]2CN(c3ccccc3)C[C@@H]12.
What is the InChIKey of ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is NMMUGTHLWARZNU-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-17-14(16)13-11-8-15(9-12(11)13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12+,13?.
What are the key properties of ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 153306997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).