ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate

C15H27NO4 — CID 114950453

IUPACethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN(C)CC1(O)CCCC1
InChIInChI=1S/C15H27NO4/c1-5-20-13(18)14(2,3)12(17)10-16(4)11-15(19)8-6-7-9-15/h19H,5-11H2,1-4H3
InChIKeyNTDHAZMWPVTPMC-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.38
Rot. Bonds7

About ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate

ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate (PubChem CID 114950453) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate
PubChem CID114950453
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nameethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN(C)CC1(O)CCCC1
InChIInChI=1S/C15H27NO4/c1-5-20-13(18)14(2,3)12(17)10-16(4)11-15(19)8-6-7-9-15/h19H,5-11H2,1-4H3
InChIKeyNTDHAZMWPVTPMC-UHFFFAOYSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate (CID 114950453) is ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CN(C)CC1(O)CCCC1.
What is the InChIKey of ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate?
The InChIKey is NTDHAZMWPVTPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-20-13(18)14(2,3)12(17)10-16(4)11-15(19)8-6-7-9-15/h19H,5-11H2,1-4H3.
What are the key properties of ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate?
ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate has a molecular weight of 285.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 114950453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).