tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C20H27NO4 — CID 102533093

IUPACtert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C[C@@H]1[C@H]2C[C@H]2N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(23)21-16(10-13-8-6-5-7-9-13)15(12-18(22)24-4)14-11-17(14)21/h5-9,14-17H,10-12H2,1-4H3/t14-,15-,16+,17-/m1/s1
InChIKeyYWHHVYWUTGZTAB-WCXIOVBPSA-N
MW345.44 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 102533093) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID102533093
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C[C@@H]1[C@H]2C[C@H]2N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(23)21-16(10-13-8-6-5-7-9-13)15(12-18(22)24-4)14-11-17(14)21/h5-9,14-17H,10-12H2,1-4H3/t14-,15-,16+,17-/m1/s1
InChIKeyYWHHVYWUTGZTAB-WCXIOVBPSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25138405
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
methyl 2-[(1R,2R,3S,5R,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 10591458
methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 10615275
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
CID 45265079
tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
CID 110090506
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 102533093) is tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)C[C@@H]1[C@H]2C[C@H]2N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is YWHHVYWUTGZTAB-WCXIOVBPSA-N. The full InChI is InChI=1S/C20H27NO4/c1-20(2,3)25-19(23)21-16(10-13-8-6-5-7-9-13)15(12-18(22)24-4)14-11-17(14)21/h5-9,14-17H,10-12H2,1-4H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 102533093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).