decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate

C22H40ClNO4 — CID 91736837

IUPACdecyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
SMILESCCCCCCCCCCOC(=O)C(NC(=O)OCCCCl)C1CCCCC1
InChIInChI=1S/C22H40ClNO4/c1-2-3-4-5-6-7-8-12-17-27-21(25)20(19-14-10-9-11-15-19)24-22(26)28-18-13-16-23/h19-20H,2-18H2,1H3,(H,24,26)
InChIKeyCQAYYOPJBYKRMB-UHFFFAOYSA-N
MW418.02 g/mol
LogP5.97
Rot. Bonds15

About decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate

decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate (PubChem CID 91736837) has the molecular formula C22H40ClNO4 and a molecular weight of 418.02 g/mol. Its IUPAC name is decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate.

Molecular Properties

Compound Namedecyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
PubChem CID91736837
Molecular FormulaC22H40ClNO4
Molecular Weight418.02 g/mol
Exact Mass417.26
IUPAC Namedecyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
SMILESCCCCCCCCCCOC(=O)C(NC(=O)OCCCCl)C1CCCCC1
InChIInChI=1S/C22H40ClNO4/c1-2-3-4-5-6-7-8-12-17-27-21(25)20(19-14-10-9-11-15-19)24-22(26)28-18-13-16-23/h19-20H,2-18H2,1H3,(H,24,26)
InChIKeyCQAYYOPJBYKRMB-UHFFFAOYSA-N
XLogP5.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.02
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736802
dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
CID 91734026
pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734175
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
octyl 2-amino-2-cyclohexylacetate
CID 63539863
octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 91740095
(2R)-2-(butoxycarbonylamino)-2-cyclopropylacetate
CID 86307477
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984

Frequently Asked Questions

What is the IUPAC name of decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
The IUPAC name of decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate (CID 91736837) is decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate.
What is the SMILES notation for decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
The canonical SMILES for decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate is CCCCCCCCCCOC(=O)C(NC(=O)OCCCCl)C1CCCCC1.
What is the InChIKey of decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
The InChIKey is CQAYYOPJBYKRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40ClNO4/c1-2-3-4-5-6-7-8-12-17-27-21(25)20(19-14-10-9-11-15-19)24-22(26)28-18-13-16-23/h19-20H,2-18H2,1H3,(H,24,26).
What are the key properties of decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate?
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate has a molecular weight of 418.02 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate is sourced from PubChem (CID 91736837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).