4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate

C16H29NO4 — CID 10804113

IUPAC4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate
SMILESCCOC(=O)C(CC(=O)OC1CCCCC1)NC(C)CC
InChIInChI=1S/C16H29NO4/c1-4-12(3)17-14(16(19)20-5-2)11-15(18)21-13-9-7-6-8-10-13/h12-14,17H,4-11H2,1-3H3
InChIKeyRYKYAUYYFQPFSZ-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.57
Rot. Bonds8

About 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate

4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate (PubChem CID 10804113) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate
PubChem CID10804113
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate
SMILESCCOC(=O)C(CC(=O)OC1CCCCC1)NC(C)CC
InChIInChI=1S/C16H29NO4/c1-4-12(3)17-14(16(19)20-5-2)11-15(18)21-13-9-7-6-8-10-13/h12-14,17H,4-11H2,1-3H3
InChIKeyRYKYAUYYFQPFSZ-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-butyl 4-O-ethyl 2-(butan-2-ylamino)butanedioate
CID 10635994
4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate
CID 163783004
ethyl 4-amino-3-(butan-2-ylamino)-4-oxobutanoate
CID 66432765
4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
CID 58785273
cyclohexyl 3-chlorobutanoate
CID 19736706
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate
CID 10496080
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate (CID 10804113) is 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate is CCOC(=O)C(CC(=O)OC1CCCCC1)NC(C)CC.
What is the InChIKey of 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate?
The InChIKey is RYKYAUYYFQPFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-12(3)17-14(16(19)20-5-2)11-15(18)21-13-9-7-6-8-10-13/h12-14,17H,4-11H2,1-3H3.
What are the key properties of 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate?
4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate has a molecular weight of 299.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-ethyl 2-(butan-2-ylamino)butanedioate is sourced from PubChem (CID 10804113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).