ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate

C18H31NO4 — CID 134866004

IUPACethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate
SMILESC=CCC(CN(CCC=CC)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H31NO4/c1-7-10-11-13-19(17(21)23-18(4,5)6)14-15(12-8-2)16(20)22-9-3/h7-8,10,15H,2,9,11-14H2,1,3-6H3
InChIKeyRVZSMXNSAWUGAO-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.95
Rot. Bonds9

About ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate

ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate (PubChem CID 134866004) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate
PubChem CID134866004
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate
SMILESC=CCC(CN(CCC=CC)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H31NO4/c1-7-10-11-13-19(17(21)23-18(4,5)6)14-15(12-8-2)16(20)22-9-3/h7-8,10,15H,2,9,11-14H2,1,3-6H3
InChIKeyRVZSMXNSAWUGAO-UHFFFAOYSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl 3-ethyl 1,2,3,6-tetrahydropyridine-1,3-dicarboxylate
CID 137838232
Ethyl 2-((allyl(tert-butoxycarbonyl)amino)methyl)pent-4-enoate
CID 12140790
1-tert-Butyl 3-ethyl 3,4-dihydro-1H-azepine-1,3(2H,7H)-dicarboxylate
CID 12140793
(R)-2-methoxycarbonylmethyl-2,5-dihydropyrrole-1-carboxylic acid tert-butyl ester
CID 58639908
(2s,3r)-1-t-Butyl 3-methyl 2-methyl-2,3-dihydropyridine-1,3(6h)-dicarboxylate
CID 101561959
ethyl (1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-3-ene-1-carboxylate
CID 134836543
ethyl N-(tert-butoxycarbonyl)-3-(4-pentenylamino)propionate
CID 12140789
Ethyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate
CID 12140791
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]methyl]pent-4-enoate
CID 12140792
1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate
CID 22645295
1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
CID 22645377
[(Z)-hept-4-enyl] 3-[4-[[3-[(Z)-hept-4-enoxy]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 59792962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate?
The IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate (CID 134866004) is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate is C=CCC(CN(CCC=CC)C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate?
The InChIKey is RVZSMXNSAWUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-7-10-11-13-19(17(21)23-18(4,5)6)14-15(12-8-2)16(20)22-9-3/h7-8,10,15H,2,9,11-14H2,1,3-6H3.
What are the key properties of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate?
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate has a molecular weight of 325.45 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate is sourced from PubChem (CID 134866004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).