tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate

C31H49NO3 — CID 24998766

IUPACtert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate
SMILESCO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C31H49NO3/c1-29(2,3)35-28(33)20-26(24-15-11-8-12-16-24)32(21-23-13-9-7-10-14-23)22-31-18-17-25(30(31,4)5)19-27(31)34-6/h7,9-10,13-14,24-27H,8,11-12,15-22H2,1-6H3/t25-,26+,27-,31-/m1/s1
InChIKeyFCQBNKWDYXLFFW-KUYWTNKVSA-N
MW483.74 g/mol
LogP7.01
Rot. Bonds9

About tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate

tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate (PubChem CID 24998766) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate
PubChem CID24998766
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC Nametert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate
SMILESCO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C31H49NO3/c1-29(2,3)35-28(33)20-26(24-15-11-8-12-16-24)32(21-23-13-9-7-10-14-23)22-31-18-17-25(30(31,4)5)19-27(31)34-6/h7,9-10,13-14,24-27H,8,11-12,15-22H2,1-6H3/t25-,26+,27-,31-/m1/s1
InChIKeyFCQBNKWDYXLFFW-KUYWTNKVSA-N
XLogP7.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-(4-chlorophenyl)-2-methylpropanoate
CID 132500170
tert-butyl 2-[[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-(4-chlorophenyl)methyl]-3-hydroxy-3-phenylpropanoate
CID 46845234
tert-butyl (2S,3R)-2-[(S)-[benzyl-[(2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl]amino]-(4-methylphenyl)methyl]-3-hydroxy-4-phenylbutanoate
CID 102412630
tert-butyl (1R,2R,6S)-2-[benzyl-[[(2S)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-6-[(1S,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropan-2-yl]cyclohexane-1-carboxylate
CID 102420018
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 24745913
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(aminomethyl)-2-methyl-3-phenylpropanoate
CID 11734509
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate?
The IUPAC name of tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate (CID 24998766) is tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate.
What is the SMILES notation for tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate?
The canonical SMILES for tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate is CO[C@@H]1C[C@H]2CC[C@]1(CN(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate?
The InChIKey is FCQBNKWDYXLFFW-KUYWTNKVSA-N. The full InChI is InChI=1S/C31H49NO3/c1-29(2,3)35-28(33)20-26(24-15-11-8-12-16-24)32(21-23-13-9-7-10-14-23)22-31-18-17-25(30(31,4)5)19-27(31)34-6/h7,9-10,13-14,24-27H,8,11-12,15-22H2,1-6H3/t25-,26+,27-,31-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate?
tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate has a molecular weight of 483.74 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[benzyl-[[(1R,2R,4R)-2-methoxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 24998766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).