1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate

C23H29NO6 — CID 25229163

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@]1(C(=O)OC)CC[C@H](/C=C/c2ccc(C(=O)OC)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO6/c1-7-23(20(26)29-6)15-14-18(24(23)21(27)30-22(2,3)4)13-10-16-8-11-17(12-9-16)19(25)28-5/h7-13,18H,1,14-15H2,2-6H3/b13-10+/t18-,23+/m0/s1
InChIKeyBDKNKEITAGCEIE-WLRCJQIBSA-N
MW415.49 g/mol
LogP3.98
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 25229163) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate
PubChem CID25229163
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@]1(C(=O)OC)CC[C@H](/C=C/c2ccc(C(=O)OC)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO6/c1-7-23(20(26)29-6)15-14-18(24(23)21(27)30-22(2,3)4)13-10-16-8-11-17(12-9-16)19(25)28-5/h7-13,18H,1,14-15H2,2-6H3/b13-10+/t18-,23+/m0/s1
InChIKeyBDKNKEITAGCEIE-WLRCJQIBSA-N
XLogP3.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl 4-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87546265
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292
tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
CID 162412373
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
ethane;methyl 4-formylbenzoate
CID 91069506
tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate
CID 86731619
tert-butyl 4-ethyl-4-(4-methoxycarbonylanilino)piperidine-1-carboxylate
CID 139332288
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate (CID 25229163) is 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate is C=C[C@]1(C(=O)OC)CC[C@H](/C=C/c2ccc(C(=O)OC)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is BDKNKEITAGCEIE-WLRCJQIBSA-N. The full InChI is InChI=1S/C23H29NO6/c1-7-23(20(26)29-6)15-14-18(24(23)21(27)30-22(2,3)4)13-10-16-8-11-17(12-9-16)19(25)28-5/h7-13,18H,1,14-15H2,2-6H3/b13-10+/t18-,23+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 25229163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).