[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate

C17H19ClN2O5 — CID 171528800

IUPAC[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(COC(=O)c2cccc(Cl)c2)O1
InChIInChI=1S/C17H19ClN2O5/c1-19-15(22)7-8-20(11-21)16-6-5-14(25-16)10-24-17(23)12-3-2-4-13(18)9-12/h2-4,7-9,11,14,16H,5-6,10H2,1H3,(H,19,22)/b8-7-
InChIKeyDTRBJQYJALNLIV-FPLPWBNLSA-N
MW366.80 g/mol
LogP1.72
Rot. Bonds7

About [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate

[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate (PubChem CID 171528800) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
PubChem CID171528800
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(COC(=O)c2cccc(Cl)c2)O1
InChIInChI=1S/C17H19ClN2O5/c1-19-15(22)7-8-20(11-21)16-6-5-14(25-16)10-24-17(23)12-3-2-4-13(18)9-12/h2-4,7-9,11,14,16H,5-6,10H2,1H3,(H,19,22)/b8-7-
InChIKeyDTRBJQYJALNLIV-FPLPWBNLSA-N
XLogP1.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528670
[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 156804245
carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 172580898
(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide
CID 171528705
(2-methylcyclopropyl)methyl 3-chlorobenzoate
CID 86890031
[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate
CID 172580563
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
CID 71861239
octyl 3-chlorobenzoate
CID 527808
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
(Z)-3-[formyl-[5-(methoxymethyl)oxolan-2-yl]amino]-N-methyl-N-prop-2-ynylprop-2-enamide
CID 177166470

Frequently Asked Questions

What is the IUPAC name of [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
The IUPAC name of [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate (CID 171528800) is [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate is CNC(=O)/C=C\N(C=O)C1CCC(COC(=O)c2cccc(Cl)c2)O1.
What is the InChIKey of [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
The InChIKey is DTRBJQYJALNLIV-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-19-15(22)7-8-20(11-21)16-6-5-14(25-16)10-24-17(23)12-3-2-4-13(18)9-12/h2-4,7-9,11,14,16H,5-6,10H2,1H3,(H,19,22)/b8-7-.
What are the key properties of [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate?
[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate has a molecular weight of 366.80 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 171528800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).