methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate

C16H33N3O2 — CID 81463972

IUPACmethyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCN1CC(C)C(N(C)C)C1)NC(C)C
InChIInChI=1S/C16H33N3O2/c1-12(2)17-16(4,15(20)21-7)8-9-19-10-13(3)14(11-19)18(5)6/h12-14,17H,8-11H2,1-7H3
InChIKeyMSUIGNFWIHSMDO-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.19
Rot. Bonds7

About methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate

methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate (PubChem CID 81463972) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate
PubChem CID81463972
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Namemethyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCN1CC(C)C(N(C)C)C1)NC(C)C
InChIInChI=1S/C16H33N3O2/c1-12(2)17-16(4,15(20)21-7)8-9-19-10-13(3)14(11-19)18(5)6/h12-14,17H,8-11H2,1-7H3
InChIKeyMSUIGNFWIHSMDO-UHFFFAOYSA-N
XLogP1.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate (CID 81463972) is methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate is COC(=O)C(C)(CCN1CC(C)C(N(C)C)C1)NC(C)C.
What is the InChIKey of methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate?
The InChIKey is MSUIGNFWIHSMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-12(2)17-16(4,15(20)21-7)8-9-19-10-13(3)14(11-19)18(5)6/h12-14,17H,8-11H2,1-7H3.
What are the key properties of methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate?
methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate has a molecular weight of 299.46 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 81463972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).