ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

C12H21NO4 — CID 10243501

IUPACethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-16-10(14)8-7-9(2)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/b8-7+/t9-/m0/s1
InChIKeyHKMBNCHGMXKCTC-FLOXNTQESA-N
MW243.30 g/mol
LogP2.02
Rot. Bonds4

About ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (PubChem CID 10243501) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
PubChem CID10243501
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-16-10(14)8-7-9(2)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/b8-7+/t9-/m0/s1
InChIKeyHKMBNCHGMXKCTC-FLOXNTQESA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
ethyl (E)-4-(methylcarbamoylamino)pent-2-enoate
CID 23592052
ethyl (E,4R,5S)-5-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134934411
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313
ethyl (2E,4Z,8S)-4-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxonona-2,4-dienoate
CID 102420135
ethyl (E,5S,6R)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 134841702
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate (CID 10243501) is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is CCOC(=O)/C=C/[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
The InChIKey is HKMBNCHGMXKCTC-FLOXNTQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-16-10(14)8-7-9(2)13-11(15)17-12(3,4)5/h7-9H,6H2,1-5H3,(H,13,15)/b8-7+/t9-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate?
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate is sourced from PubChem (CID 10243501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).