methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate

C16H28N2O4 — CID 11186046

IUPACmethyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1C(CN(CCCC)C(=O)OC)CCN1C(=O)OC
InChIInChI=1S/C16H28N2O4/c1-5-7-10-17(15(19)21-3)12-13-9-11-18(16(20)22-4)14(13)8-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3
InChIKeyDWSYURBAEXZXMB-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.89
Rot. Bonds7

About methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate

methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 11186046) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID11186046
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1C(CN(CCCC)C(=O)OC)CCN1C(=O)OC
InChIInChI=1S/C16H28N2O4/c1-5-7-10-17(15(19)21-3)12-13-9-11-18(16(20)22-4)14(13)8-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3
InChIKeyDWSYURBAEXZXMB-UHFFFAOYSA-N
XLogP2.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate (CID 11186046) is methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1C(CN(CCCC)C(=O)OC)CCN1C(=O)OC.
What is the InChIKey of methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is DWSYURBAEXZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-5-7-10-17(15(19)21-3)12-13-9-11-18(16(20)22-4)14(13)8-6-2/h6,13-14H,2,5,7-12H2,1,3-4H3.
What are the key properties of methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate?
methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[butyl(methoxycarbonyl)amino]methyl]-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11186046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).