ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate

C37H46N2O3 — CID 10347952

IUPACethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](C2CCCCC2)[C@H](C(C)=O)[C@H]1[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H46N2O3/c1-3-42-37(41)36-34(33(27(2)40)35(38-36)31-22-14-7-15-23-31)32(24-28-16-8-4-9-17-28)39(25-29-18-10-5-11-19-29)26-30-20-12-6-13-21-30/h4-6,8-13,16-21,31-36,38H,3,7,14-15,22-26H2,1-2H3/t32-,33+,34+,35+,36+/m0/s1
InChIKeyZBTRGIODTKHHJI-BHSUMJALSA-N
MW566.79 g/mol
LogP6.61
Rot. Bonds12

About ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate

ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate (PubChem CID 10347952) has the molecular formula C37H46N2O3 and a molecular weight of 566.79 g/mol. Its IUPAC name is ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate
PubChem CID10347952
Molecular FormulaC37H46N2O3
Molecular Weight566.79 g/mol
Exact Mass566.35
IUPAC Nameethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](C2CCCCC2)[C@H](C(C)=O)[C@H]1[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H46N2O3/c1-3-42-37(41)36-34(33(27(2)40)35(38-36)31-22-14-7-15-23-31)32(24-28-16-8-4-9-17-28)39(25-29-18-10-5-11-19-29)26-30-20-12-6-13-21-30/h4-6,8-13,16-21,31-36,38H,3,7,14-15,22-26H2,1-2H3/t32-,33+,34+,35+,36+/m0/s1
InChIKeyZBTRGIODTKHHJI-BHSUMJALSA-N
XLogP6.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
ethyl 2-[benzyl(cycloheptyl)amino]acetate
CID 82925724
ethyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57386993
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate (CID 10347952) is ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1N[C@H](C2CCCCC2)[C@H](C(C)=O)[C@H]1[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate?
The InChIKey is ZBTRGIODTKHHJI-BHSUMJALSA-N. The full InChI is InChI=1S/C37H46N2O3/c1-3-42-37(41)36-34(33(27(2)40)35(38-36)31-22-14-7-15-23-31)32(24-28-16-8-4-9-17-28)39(25-29-18-10-5-11-19-29)26-30-20-12-6-13-21-30/h4-6,8-13,16-21,31-36,38H,3,7,14-15,22-26H2,1-2H3/t32-,33+,34+,35+,36+/m0/s1.
What are the key properties of ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate?
ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate has a molecular weight of 566.79 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R,5R)-4-acetyl-5-cyclohexyl-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10347952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).