ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate

C26H32N2O3 — CID 172731422

IUPACethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)C1Cc2ccccc2N1C(C)(C)C
InChIInChI=1S/C26H32N2O3/c1-5-31-25(30)22-16-15-20(18-11-7-6-8-12-18)27(22)24(29)23-17-19-13-9-10-14-21(19)28(23)26(2,3)4/h6-14,20,22-23H,5,15-17H2,1-4H3/t20-,22+,23?/m0/s1
InChIKeyHVOYTFWRPKOHRU-PDOMDSBESA-N
MW420.55 g/mol
LogP4.51
Rot. Bonds4

About ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate

ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 172731422) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID172731422
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nameethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)C1Cc2ccccc2N1C(C)(C)C
InChIInChI=1S/C26H32N2O3/c1-5-31-25(30)22-16-15-20(18-11-7-6-8-12-18)27(22)24(29)23-17-19-13-9-10-14-21(19)28(23)26(2,3)4/h6-14,20,22-23H,5,15-17H2,1-4H3/t20-,22+,23?/m0/s1
InChIKeyHVOYTFWRPKOHRU-PDOMDSBESA-N
XLogP4.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
(2R)-1-[2-[(3R)-2-[(2R,5S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 67874596
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
cyclohexyl (2R)-2-[(2R,5S)-2-[(3R)-3-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-phenylpyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate
CID 67873769
(carbamoylamino) (2S)-1-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 150439119
2-[(3R)-2-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874429
(3R)-2-[(2R,5S)-1-[(2R)-1-cyclododecyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67874016
methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate
CID 99795624

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate (CID 172731422) is ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)C1Cc2ccccc2N1C(C)(C)C.
What is the InChIKey of ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is HVOYTFWRPKOHRU-PDOMDSBESA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-31-25(30)22-16-15-20(18-11-7-6-8-12-18)27(22)24(29)23-17-19-13-9-10-14-21(19)28(23)26(2,3)4/h6-14,20,22-23H,5,15-17H2,1-4H3/t20-,22+,23?/m0/s1.
What are the key properties of ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?
ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-1-(1-tert-butyl-2,3-dihydroindole-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 172731422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).