tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate

C18H23Cl2NO3 — CID 25133965

IUPACtert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCOC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23Cl2NO3/c1-5-10-23-18(13-6-7-14(19)15(20)11-13)8-9-21(12-18)16(22)24-17(2,3)4/h5-7,11H,1,8-10,12H2,2-4H3
InChIKeyBVWDLFDFULYZHT-UHFFFAOYSA-N
MW372.29 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 25133965) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID25133965
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCOC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23Cl2NO3/c1-5-10-23-18(13-6-7-14(19)15(20)11-13)8-9-21(12-18)16(22)24-17(2,3)4/h5-7,11H,1,8-10,12H2,2-4H3
InChIKeyBVWDLFDFULYZHT-UHFFFAOYSA-N
XLogP5.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
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CID 91140274
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tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
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CID 59256032
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
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tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate (CID 25133965) is tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate is C=CCOC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is BVWDLFDFULYZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-5-10-23-18(13-6-7-14(19)15(20)11-13)8-9-21(12-18)16(22)24-17(2,3)4/h5-7,11H,1,8-10,12H2,2-4H3.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 25133965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).