ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate

C24H35NO4 — CID 154016159

IUPACethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C(O)C(c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H35NO4/c1-5-29-23(28)20-18(24(2,3)4)21(26)19(16-12-8-6-9-13-16)25(20)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21,26H,5,7,10-11,14-15H2,1-4H3
InChIKeyPYZPBKBLRIRGOF-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.11
Rot. Bonds4

About ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate

ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate (PubChem CID 154016159) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
PubChem CID154016159
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Nameethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C(O)C(c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H35NO4/c1-5-29-23(28)20-18(24(2,3)4)21(26)19(16-12-8-6-9-13-16)25(20)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21,26H,5,7,10-11,14-15H2,1-4H3
InChIKeyPYZPBKBLRIRGOF-UHFFFAOYSA-N
XLogP4.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016162
tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858835
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,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
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858134
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate (CID 154016159) is ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)C1C(C(C)(C)C)C(O)C(c2ccccc2)N1C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is PYZPBKBLRIRGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-5-29-23(28)20-18(24(2,3)4)21(26)19(16-12-8-6-9-13-16)25(20)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21,26H,5,7,10-11,14-15H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 401.55 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 154016159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).