(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate

C20H25N3O7 — CID 90188812

IUPAC(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate
SMILESC=C1CCC(=O)N1OC(=O)OCc1ccc(OC(=O)NCCC(=O)NCCC)cc1
InChIInChI=1S/C20H25N3O7/c1-3-11-21-17(24)10-12-22-19(26)29-16-7-5-15(6-8-16)13-28-20(27)30-23-14(2)4-9-18(23)25/h5-8H,2-4,9-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyIUZCBSWJXODMQJ-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.40
Rot. Bonds9

About (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate

(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate (PubChem CID 90188812) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate.

Molecular Properties

Compound Name(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate
PubChem CID90188812
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate
SMILESC=C1CCC(=O)N1OC(=O)OCc1ccc(OC(=O)NCCC(=O)NCCC)cc1
InChIInChI=1S/C20H25N3O7/c1-3-11-21-17(24)10-12-22-19(26)29-16-7-5-15(6-8-16)13-28-20(27)30-23-14(2)4-9-18(23)25/h5-8H,2-4,9-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyIUZCBSWJXODMQJ-UHFFFAOYSA-N
XLogP2.40
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
CID 58962148
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
CID 143947780
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
CID 90124555
[4-(2-aminoethyl)phenyl] N-propylcarbamate
CID 79338383
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
(2,5-dioxopyrrolidin-1-yl) 3-oxo-3-(propylamino)propanoate
CID 121327288
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-oxo-5-(propylamino)pentanoate
CID 58840414
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate
CID 58962152
(2-methylidene-5-oxopyrrolidin-1-yl) [(E)-3-methylpent-3-enyl] carbonate
CID 155073311
(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 165397687

Frequently Asked Questions

What is the IUPAC name of (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate?
The IUPAC name of (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate (CID 90188812) is (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate.
What is the SMILES notation for (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate?
The canonical SMILES for (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate is C=C1CCC(=O)N1OC(=O)OCc1ccc(OC(=O)NCCC(=O)NCCC)cc1.
What is the InChIKey of (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate?
The InChIKey is IUZCBSWJXODMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-3-11-21-17(24)10-12-22-19(26)29-16-7-5-15(6-8-16)13-28-20(27)30-23-14(2)4-9-18(23)25/h5-8H,2-4,9-13H2,1H3,(H,21,24)(H,22,26).
What are the key properties of (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate?
(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate has a molecular weight of 419.43 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate is sourced from PubChem (CID 90188812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).