ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate

C24H38N2O4 — CID 154016162

IUPACethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C(O)C(c2ccccc2)N1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C24H38N2O4/c1-9-30-22(28)20-18(24(6,7)8)21(27)19(17-13-11-10-12-14-17)26(20)23(29)25(15(2)3)16(4)5/h10-16,18-21,27H,9H2,1-8H3
InChIKeyGYEPMRRURXKSGW-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.24
Rot. Bonds5

About ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate

ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate (PubChem CID 154016162) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
PubChem CID154016162
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Nameethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C(O)C(c2ccccc2)N1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C24H38N2O4/c1-9-30-22(28)20-18(24(6,7)8)21(27)19(17-13-11-10-12-14-17)26(20)23(29)25(15(2)3)16(4)5/h10-16,18-21,27H,9H2,1-8H3
InChIKeyGYEPMRRURXKSGW-UHFFFAOYSA-N
XLogP4.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
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)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140857475
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910
ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 154016087

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate (CID 154016162) is ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)C1C(C(C)(C)C)C(O)C(c2ccccc2)N1C(=O)N(C(C)C)C(C)C.
What is the InChIKey of ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is GYEPMRRURXKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-9-30-22(28)20-18(24(6,7)8)21(27)19(17-13-11-10-12-14-17)26(20)23(29)25(15(2)3)16(4)5/h10-16,18-21,27H,9H2,1-8H3.
What are the key properties of ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate?
ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 4.24, 5 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-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 154016162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).