1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

C21H30N2O4 — CID 155793323

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1[C@@H](NCc2ccccc2)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C21H30N2O4/c1-6-10-16-17(22-13-15-11-8-7-9-12-15)14-23(18(16)19(24)26-5)20(25)27-21(2,3)4/h6-9,11-12,16-18,22H,1,10,13-14H2,2-5H3/t16-,17+,18+/m1/s1
InChIKeyGBJMCSHFFUAHCE-SQNIBIBYSA-N
MW374.48 g/mol
LogP3.13
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 155793323) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID155793323
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1[C@@H](NCc2ccccc2)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C21H30N2O4/c1-6-10-16-17(22-13-15-11-8-7-9-12-15)14-23(18(16)19(24)26-5)20(25)27-21(2,3)4/h6-9,11-12,16-18,22H,1,10,13-14H2,2-5H3/t16-,17+,18+/m1/s1
InChIKeyGBJMCSHFFUAHCE-SQNIBIBYSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 101207429
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CID 90383971
tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
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3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
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1-O-tert-butyl 2-O-methyl (2S,3R,5R)-5-ethenyl-3-phenylpyrrolidine-1,2-dicarboxylate
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tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 155793323) is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@H]1[C@@H](NCc2ccccc2)CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is GBJMCSHFFUAHCE-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-6-10-16-17(22-13-15-11-8-7-9-12-15)14-23(18(16)19(24)26-5)20(25)27-21(2,3)4/h6-9,11-12,16-18,22H,1,10,13-14H2,2-5H3/t16-,17+,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).