ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate

C18H32ClNO5S — CID 102514651

IUPACethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate
SMILESC=C(CCl)[C@@H](C1CCCCC1)[C@H](NS(=O)(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H32ClNO5S/c1-6-24-17(21)16(20-26(22,23)25-18(3,4)5)15(13(2)12-19)14-10-8-7-9-11-14/h14-16,20H,2,6-12H2,1,3-5H3/t15-,16-/m0/s1
InChIKeyINGDFMFBORXVCA-HOTGVXAUSA-N
MW409.98 g/mol
LogP3.56
Rot. Bonds9

About ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate

ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate (PubChem CID 102514651) has the molecular formula C18H32ClNO5S and a molecular weight of 409.98 g/mol. Its IUPAC name is ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate
PubChem CID102514651
Molecular FormulaC18H32ClNO5S
Molecular Weight409.98 g/mol
Exact Mass409.17
IUPAC Nameethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate
SMILESC=C(CCl)[C@@H](C1CCCCC1)[C@H](NS(=O)(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H32ClNO5S/c1-6-24-17(21)16(20-26(22,23)25-18(3,4)5)15(13(2)12-19)14-10-8-7-9-11-14/h14-16,20H,2,6-12H2,1,3-5H3/t15-,16-/m0/s1
InChIKeyINGDFMFBORXVCA-HOTGVXAUSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 22241844
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CID 11661407
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
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CID 102551218
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CID 151431520
ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
CID 66205924
ethyl 3-cyclohexyl-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 15533211
ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 11368669
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CID 136575188
ethyl 2-cyclopentylpropanoate
CID 10654733
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CID 86315774

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate?
The IUPAC name of ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate (CID 102514651) is ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate.
What is the SMILES notation for ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate?
The canonical SMILES for ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate is C=C(CCl)[C@@H](C1CCCCC1)[C@H](NS(=O)(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate?
The InChIKey is INGDFMFBORXVCA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H32ClNO5S/c1-6-24-17(21)16(20-26(22,23)25-18(3,4)5)15(13(2)12-19)14-10-8-7-9-11-14/h14-16,20H,2,6-12H2,1,3-5H3/t15-,16-/m0/s1.
What are the key properties of ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate?
ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate has a molecular weight of 409.98 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-4-(chloromethyl)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxysulfonylamino]pent-4-enoate is sourced from PubChem (CID 102514651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).