ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate

C18H31NO6 — CID 89084374

IUPACethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate
SMILESC=CC(CC(=O)OCC)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-9-13(11-14(20)23-10-2)12-19(15(21)24-17(3,4)5)16(22)25-18(6,7)8/h9,13H,1,10-12H2,2-8H3
InChIKeyMUHRNJDVODAXQR-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.91
Rot. Bonds6

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

ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate (PubChem CID 89084374) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate
PubChem CID89084374
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nameethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate
SMILESC=CC(CC(=O)OCC)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-9-13(11-14(20)23-10-2)12-19(15(21)24-17(3,4)5)16(22)25-18(6,7)8/h9,13H,1,10-12H2,2-8H3
InChIKeyMUHRNJDVODAXQR-UHFFFAOYSA-N
XLogP3.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Tert-butyl 4-methyl 1,2,3,4-tetrahydropyridine-1,4-dicarboxylate
CID 129987078
Ethyl 2-((allyl(tert-butoxycarbonyl)amino)methyl)pent-4-enoate
CID 12140790
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-pent-3-enylamino]methyl]pent-4-enoate
CID 134866004
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)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
CID 22645377
1-O-tert-butyl 3-O-ethyl 2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
CID 69817967
[(2S)-2-(2-ethoxy-2-oxoethyl)but-3-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 88259255
ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 89084365
Dimethyl-[3-methyl-4-(3-methylbut-1-en-2-yloxy)-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 123421043
Tert-butyl 3-ethenyl-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 132259362
1-O-tert-butyl 4-O-ethyl 3,4-dihydro-2H-pyridine-1,4-dicarboxylate
CID 135369193

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate?
The IUPAC name of ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate (CID 89084374) is ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate is C=CC(CC(=O)OCC)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate?
The InChIKey is MUHRNJDVODAXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-9-13(11-14(20)23-10-2)12-19(15(21)24-17(3,4)5)16(22)25-18(6,7)8/h9,13H,1,10-12H2,2-8H3.
What are the key properties of ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate?
ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate has a molecular weight of 357.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pent-4-enoate is sourced from PubChem (CID 89084374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).