ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate

C24H36N2O3 — CID 140858574

IUPACethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H](N)[C@@H](c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H36N2O3/c1-5-29-23(28)21-18(24(2,3)4)19(25)20(16-12-8-6-9-13-16)26(21)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21H,5,7,10-11,14-15,25H2,1-4H3/t18-,19-,20-,21-/m1/s1
InChIKeyMYUUCMMMVHDLGX-XRXFAXGQSA-N
MW400.56 g/mol
LogP4.07
Rot. Bonds4

About ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate

ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140858574) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID140858574
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Nameethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H](N)[C@@H](c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H36N2O3/c1-5-29-23(28)21-18(24(2,3)4)19(25)20(16-12-8-6-9-13-16)26(21)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21H,5,7,10-11,14-15,25H2,1-4H3/t18-,19-,20-,21-/m1/s1
InChIKeyMYUUCMMMVHDLGX-XRXFAXGQSA-N
XLogP4.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858835
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
CID 140858241
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
CID 140858312
1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857357
ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140858953
ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016162
ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140857547
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140859108
tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 140858250
3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid
CID 154015799

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate (CID 140858574) is ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](C(C)(C)C)[C@@H](N)[C@@H](c2ccccc2)N1C(=O)C1CCCCC1.
What is the InChIKey of ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is MYUUCMMMVHDLGX-XRXFAXGQSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-5-29-23(28)21-18(24(2,3)4)19(25)20(16-12-8-6-9-13-16)26(21)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21H,5,7,10-11,14-15,25H2,1-4H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate?
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140858574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).