ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate

C20H31N3O4 — CID 54487124

IUPACditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CCCN1CC=Cc1cnc[nH]1
InChIInChI=1S/C20H31N3O4/c1-18(2,3)26-16(24)20(17(25)27-19(4,5)6)10-8-12-23(20)11-7-9-15-13-21-14-22-15/h7,9,13-14H,8,10-12H2,1-6H3,(H,21,22)
InChIKeyXTCLPBKWYZHWGW-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.94
Rot. Bonds5

About ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate

ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate (PubChem CID 54487124) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate
PubChem CID54487124
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nameditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CCCN1CC=Cc1cnc[nH]1
InChIInChI=1S/C20H31N3O4/c1-18(2,3)26-16(24)20(17(25)27-19(4,5)6)10-8-12-23(20)11-7-9-15-13-21-14-22-15/h7,9,13-14H,8,10-12H2,1-6H3,(H,21,22)
InChIKeyXTCLPBKWYZHWGW-UHFFFAOYSA-N
XLogP2.94
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 87543158
2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 140506431
3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide
CID 132776686
tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 136554867
(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68992884
ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate
CID 158518217
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
3-(1H-imidazol-5-yl)-N-methylprop-2-enamide
CID 91343948
(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
CID 167492334

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate?
The IUPAC name of ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate (CID 54487124) is ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CCCN1CC=Cc1cnc[nH]1.
What is the InChIKey of ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate?
The InChIKey is XTCLPBKWYZHWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-18(2,3)26-16(24)20(17(25)27-19(4,5)6)10-8-12-23(20)11-7-9-15-13-21-14-22-15/h7,9,13-14H,8,10-12H2,1-6H3,(H,21,22).
What are the key properties of ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate?
ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 54487124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).