ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate

C15H29NO4 — CID 63040240

IUPACethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCOCC1CCCCO1)NC(C)C
InChIInChI=1S/C15H29NO4/c1-4-19-15(17)14(16-12(2)3)8-10-18-11-13-7-5-6-9-20-13/h12-14,16H,4-11H2,1-3H3
InChIKeyXKOUAIIJWLFHPK-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.89
Rot. Bonds9

About ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate

ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate (PubChem CID 63040240) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate
PubChem CID63040240
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nameethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCOCC1CCCCO1)NC(C)C
InChIInChI=1S/C15H29NO4/c1-4-19-15(17)14(16-12(2)3)8-10-18-11-13-7-5-6-9-20-13/h12-14,16H,4-11H2,1-3H3
InChIKeyXKOUAIIJWLFHPK-UHFFFAOYSA-N
XLogP1.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(oxan-2-ylmethoxy)-2-(propylamino)butanamide
CID 55144151
2-amino-4-(oxan-2-ylmethoxy)butanamide
CID 63038916
ethyl 4-butoxy-2-(propan-2-ylamino)butanoate
CID 55143775
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
3-(oxan-2-ylmethoxy)propanamide
CID 22444989
(2R)-2-amino-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]butanamide
CID 79013082
ethyl 2-[[(2R)-oxolan-2-yl]methoxy]acetate
CID 28940137
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
4-(cyclopropylmethoxy)-2-(propan-2-ylamino)butanamide
CID 63041185
2-bromo-N-[3-(oxolan-2-ylmethoxy)propyl]propanamide
CID 107904862
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one;hydrochloride
CID 119434650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate (CID 63040240) is ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCOCC1CCCCO1)NC(C)C.
What is the InChIKey of ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate?
The InChIKey is XKOUAIIJWLFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-4-19-15(17)14(16-12(2)3)8-10-18-11-13-7-5-6-9-20-13/h12-14,16H,4-11H2,1-3H3.
What are the key properties of ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate?
ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate has a molecular weight of 287.40 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63040240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).