methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one

C14H27NO3 — CID 163264648

IUPACmethyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)C)C1.CCCC(=O)OC
InChIInChI=1S/C9H17NO.C5H10O2/c1-7(2)9(11)10-5-4-8(3)6-10;1-3-4-5(6)7-2/h7-8H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyIBQCHGYASUAMQJ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.47
Rot. Bonds3

About methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one

methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 163264648) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Namemethyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID163264648
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)C)C1.CCCC(=O)OC
InChIInChI=1S/C9H17NO.C5H10O2/c1-7(2)9(11)10-5-4-8(3)6-10;1-3-4-5(6)7-2/h7-8H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyIBQCHGYASUAMQJ-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one (CID 163264648) is methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one is CC1CCN(C(=O)C(C)C)C1.CCCC(=O)OC.
What is the InChIKey of methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is IBQCHGYASUAMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.C5H10O2/c1-7(2)9(11)10-5-4-8(3)6-10;1-3-4-5(6)7-2/h7-8H,4-6H2,1-3H3;3-4H2,1-2H3.
What are the key properties of methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one?
methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 257.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl butanoate;2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 163264648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).