methyl 4-(hexanoylamino)oxolane-3-carboxylate

C12H21NO4 — CID 20729921

IUPACmethyl 4-(hexanoylamino)oxolane-3-carboxylate
SMILESCCCCCC(=O)NC1COCC1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-4-5-6-11(14)13-10-8-17-7-9(10)12(15)16-2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyAMDJYDDOVAKKSW-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.87
Rot. Bonds6

About methyl 4-(hexanoylamino)oxolane-3-carboxylate

methyl 4-(hexanoylamino)oxolane-3-carboxylate (PubChem CID 20729921) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-(hexanoylamino)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hexanoylamino)oxolane-3-carboxylate
PubChem CID20729921
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 4-(hexanoylamino)oxolane-3-carboxylate
SMILESCCCCCC(=O)NC1COCC1C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-4-5-6-11(14)13-10-8-17-7-9(10)12(15)16-2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyAMDJYDDOVAKKSW-UHFFFAOYSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2S)-2-(dodecanoylamino)cyclobutane-1-carboxylate
CID 177480938
methyl 4-(propylamino)oxolane-3-carboxylate
CID 66252301
1-[4-(methylamino)oxolan-3-yl]octan-1-one
CID 116561320
methyl 4-(hexanoylamino)cyclohexane-1-carboxylate
CID 112689997
methyl 4-propyloxolane-3-carboxylate
CID 162735076
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
1-[4-(propylamino)oxolan-3-yl]undecan-1-one
CID 116587751
N-(2-methyloxolan-3-yl)decanamide
CID 146252174
1-[4-(propylamino)oxolan-3-yl]pentan-1-one
CID 116587714
N-[(3S,5R)-5-methoxyoxepan-3-yl]nonanamide
CID 143289321
4-(4-phenoxybutanoylamino)oxolane-3-carboxylic acid
CID 66221172
N-[(1S,3S,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide;yttrium
CID 168847524

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexanoylamino)oxolane-3-carboxylate?
The IUPAC name of methyl 4-(hexanoylamino)oxolane-3-carboxylate (CID 20729921) is methyl 4-(hexanoylamino)oxolane-3-carboxylate.
What is the SMILES notation for methyl 4-(hexanoylamino)oxolane-3-carboxylate?
The canonical SMILES for methyl 4-(hexanoylamino)oxolane-3-carboxylate is CCCCCC(=O)NC1COCC1C(=O)OC.
What is the InChIKey of methyl 4-(hexanoylamino)oxolane-3-carboxylate?
The InChIKey is AMDJYDDOVAKKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-5-6-11(14)13-10-8-17-7-9(10)12(15)16-2/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-(hexanoylamino)oxolane-3-carboxylate?
methyl 4-(hexanoylamino)oxolane-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexanoylamino)oxolane-3-carboxylate is sourced from PubChem (CID 20729921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).