1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

C23H33NO4 — CID 11143566

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C\[C@@H]1[C@H](CCCc2ccccc2)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO4/c1-6-11-19-18(15-10-14-17-12-8-7-9-13-17)16-20(21(25)27-5)24(19)22(26)28-23(2,3)4/h6-9,11-13,18-20H,10,14-16H2,1-5H3/b11-6-/t18-,19-,20+/m1/s1
InChIKeyLPSHJXVZQKIAQK-HPUYKBIGSA-N
MW387.52 g/mol
LogP4.75
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 11143566) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID11143566
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C\[C@@H]1[C@H](CCCc2ccccc2)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO4/c1-6-11-19-18(15-10-14-17-12-8-7-9-13-17)16-20(21(25)27-5)24(19)22(26)28-23(2,3)4/h6-9,11-13,18-20H,10,14-16H2,1-5H3/b11-6-/t18-,19-,20+/m1/s1
InChIKeyLPSHJXVZQKIAQK-HPUYKBIGSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 101111327
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 129035880
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl 7-(5-phenylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941284
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
CID 11661911
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
CID 10940880

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 11143566) is 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is C/C=C\[C@@H]1[C@H](CCCc2ccccc2)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is LPSHJXVZQKIAQK-HPUYKBIGSA-N. The full InChI is InChI=1S/C23H33NO4/c1-6-11-19-18(15-10-14-17-12-8-7-9-13-17)16-20(21(25)27-5)24(19)22(26)28-23(2,3)4/h6-9,11-13,18-20H,10,14-16H2,1-5H3/b11-6-/t18-,19-,20+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11143566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).