[4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane

C21H41NO5 — CID 143247276

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane
SMILESCCC(C)NC(C=O)CC(=O)OCC1CCC(CO)CC1.CCCCOC
InChIInChI=1S/C16H29NO4.C5H12O/c1-3-12(2)17-15(10-19)8-16(20)21-11-14-6-4-13(9-18)5-7-14;1-3-4-5-6-2/h10,12-15,17-18H,3-9,11H2,1-2H3;3-5H2,1-2H3
InChIKeyUNADRBBJCOJKNN-UHFFFAOYSA-N
MW387.56 g/mol
LogP3.11
Rot. Bonds12

About [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane

[4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane (PubChem CID 143247276) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane
PubChem CID143247276
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane
SMILESCCC(C)NC(C=O)CC(=O)OCC1CCC(CO)CC1.CCCCOC
InChIInChI=1S/C16H29NO4.C5H12O/c1-3-12(2)17-15(10-19)8-16(20)21-11-14-6-4-13(9-18)5-7-14;1-3-4-5-6-2/h10,12-15,17-18H,3-9,11H2,1-2H3;3-5H2,1-2H3
InChIKeyUNADRBBJCOJKNN-UHFFFAOYSA-N
XLogP3.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane with MolForge

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Related Compounds

4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
CID 58785273
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
1-O-butyl 4-O-ethyl 2-(butan-2-ylamino)butanedioate
CID 10635994
[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate
CID 118444005
cyclopropylmethyl 2-methylhexanoate
CID 67151240
4-O-[[4-[[3-(butan-2-ylamino)-4-cyclohexyloxy-4-hydroxybutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-cyclohexyl 2-(butan-2-ylamino)butanedioate
CID 163783004
cyclopropylmethyl methyl carbonate
CID 54535586
[4-(methoxymethyl)cyclohexyl]methanol
CID 19938783
butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 110891559
butyl 2-(1-cyclopropylbutan-2-ylamino)acetate
CID 63995531
butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
CID 174370782

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane (CID 143247276) is [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane is CCC(C)NC(C=O)CC(=O)OCC1CCC(CO)CC1.CCCCOC.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane?
The InChIKey is UNADRBBJCOJKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4.C5H12O/c1-3-12(2)17-15(10-19)8-16(20)21-11-14-6-4-13(9-18)5-7-14;1-3-4-5-6-2/h10,12-15,17-18H,3-9,11H2,1-2H3;3-5H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane?
[4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane has a molecular weight of 387.56 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 3-(butan-2-ylamino)-4-oxobutanoate;1-methoxybutane is sourced from PubChem (CID 143247276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).