ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

C18H22N2O3 — CID 66902605

IUPACethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1C2C(O)CC(C#N)(N[C@H](C)c3ccccc3)C21
InChIInChI=1S/C18H22N2O3/c1-3-23-17(22)15-14-13(21)9-18(10-19,16(14)15)20-11(2)12-7-5-4-6-8-12/h4-8,11,13-16,20-21H,3,9H2,1-2H3/t11-,13?,14?,15+,16?,18?/m1/s1
InChIKeyBVKAGZSBZPQFHH-ZJAQUFHLSA-N
MW314.38 g/mol
LogP1.79
Rot. Bonds5

About ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 66902605) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
PubChem CID66902605
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Nameethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1C2C(O)CC(C#N)(N[C@H](C)c3ccccc3)C21
InChIInChI=1S/C18H22N2O3/c1-3-23-17(22)15-14-13(21)9-18(10-19,16(14)15)20-11(2)12-7-5-4-6-8-12/h4-8,11,13-16,20-21H,3,9H2,1-2H3/t11-,13?,14?,15+,16?,18?/m1/s1
InChIKeyBVKAGZSBZPQFHH-ZJAQUFHLSA-N
XLogP1.79
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
CID 59712916
diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 66902295
6-O-ethenyl 2-O-ethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712868
ethyl 3-methyl-1-[[(1R)-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylate
CID 15577140
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
ethyl 2-oxo-3-(1-phenylethylamino)piperidine-4-carboxylate
CID 70594026
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
1-cyano-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 99703015
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (CID 66902605) is ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1C2C(O)CC(C#N)(N[C@H](C)c3ccccc3)C21.
What is the InChIKey of ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is BVKAGZSBZPQFHH-ZJAQUFHLSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-17(22)15-14-13(21)9-18(10-19,16(14)15)20-11(2)12-7-5-4-6-8-12/h4-8,11,13-16,20-21H,3,9H2,1-2H3/t11-,13?,14?,15+,16?,18?/m1/s1.
What are the key properties of ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 66902605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).