chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate

C13H18ClNO4 — CID 142392375

IUPACchloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate
SMILESC=C/C=C(\C=C)OC(=O)NC(C(=O)OCCl)C(C)C
InChIInChI=1S/C13H18ClNO4/c1-5-7-10(6-2)19-13(17)15-11(9(3)4)12(16)18-8-14/h5-7,9,11H,1-2,8H2,3-4H3,(H,15,17)/b10-7+
InChIKeyMLNZMUMONHPTIL-JXMROGBWSA-N
MW287.74 g/mol
LogP2.73
Rot. Bonds7

About chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate

chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate (PubChem CID 142392375) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namechloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate
PubChem CID142392375
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Namechloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate
SMILESC=C/C=C(\C=C)OC(=O)NC(C(=O)OCCl)C(C)C
InChIInChI=1S/C13H18ClNO4/c1-5-7-10(6-2)19-13(17)15-11(9(3)4)12(16)18-8-14/h5-7,9,11H,1-2,8H2,3-4H3,(H,15,17)/b10-7+
InChIKeyMLNZMUMONHPTIL-JXMROGBWSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
chloromethyl 2-methylpropanoate;2-methylpropanoic acid
CID 158352100
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
2-[(3E)-hexa-1,3,5-trien-3-yl]oxypropyl propanoate
CID 145115556
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
CID 171508339
[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
CID 154687231
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 65168435

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate?
The IUPAC name of chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate (CID 142392375) is chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate.
What is the SMILES notation for chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate?
The canonical SMILES for chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate is C=C/C=C(\C=C)OC(=O)NC(C(=O)OCCl)C(C)C.
What is the InChIKey of chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate?
The InChIKey is MLNZMUMONHPTIL-JXMROGBWSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-5-7-10(6-2)19-13(17)15-11(9(3)4)12(16)18-8-14/h5-7,9,11H,1-2,8H2,3-4H3,(H,15,17)/b10-7+.
What are the key properties of chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate?
chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate has a molecular weight of 287.74 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[[(3E)-hexa-1,3,5-trien-3-yl]oxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 142392375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).