ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate

C18H33NO5 — CID 67935428

IUPACethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate
SMILESCCCCOC(=O)NC(C(=O)OCC)C(O)CCC1CCCCC1
InChIInChI=1S/C18H33NO5/c1-3-5-13-24-18(22)19-16(17(21)23-4-2)15(20)12-11-14-9-7-6-8-10-14/h14-16,20H,3-13H2,1-2H3,(H,19,22)
InChIKeyXFQHCZDUNTXDEX-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.17
Rot. Bonds10

About ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate

ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate (PubChem CID 67935428) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate
PubChem CID67935428
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Nameethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate
SMILESCCCCOC(=O)NC(C(=O)OCC)C(O)CCC1CCCCC1
InChIInChI=1S/C18H33NO5/c1-3-5-13-24-18(22)19-16(17(21)23-4-2)15(20)12-11-14-9-7-6-8-10-14/h14-16,20H,3-13H2,1-2H3,(H,19,22)
InChIKeyXFQHCZDUNTXDEX-UHFFFAOYSA-N
XLogP3.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
CID 87954026
butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
CID 91696236
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
ethyl acetate;hexylcyclohexane
CID 23285784
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
butyl 2-(2-cyclohexylethylamino)acetate
CID 54932803
ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate
CID 71053663
methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate
CID 175392197
butyl 4-cyclopentylbutanoate
CID 175866077
(2S,4S)-2-(butoxycarbonylamino)-4-[tert-butyl(dimethyl)silyl]oxy-6-cyclohexyl-2-propan-2-ylhexanoic acid
CID 70065877
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639
4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid
CID 54183825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate?
The IUPAC name of ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate (CID 67935428) is ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate.
What is the SMILES notation for ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate?
The canonical SMILES for ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate is CCCCOC(=O)NC(C(=O)OCC)C(O)CCC1CCCCC1.
What is the InChIKey of ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate?
The InChIKey is XFQHCZDUNTXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5/c1-3-5-13-24-18(22)19-16(17(21)23-4-2)15(20)12-11-14-9-7-6-8-10-14/h14-16,20H,3-13H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate?
ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate has a molecular weight of 343.46 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate is sourced from PubChem (CID 67935428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).