[2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

C16H22N2O4 — CID 129416639

IUPAC[2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2cccc(C)n2)C1
InChIInChI=1S/C16H22N2O4/c1-11-6-5-7-14(17-11)21-13-8-9-18(10-13)15(20)16(3,4)22-12(2)19/h5-7,13H,8-10H2,1-4H3/t13-/m0/s1
InChIKeyFRDNTMRFLSNTSD-ZDUSSCGKSA-N
MW306.36 g/mol
LogP1.71
Rot. Bonds4

About [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

[2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 129416639) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID129416639
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2cccc(C)n2)C1
InChIInChI=1S/C16H22N2O4/c1-11-6-5-7-14(17-11)21-13-8-9-18(10-13)15(20)16(3,4)22-12(2)19/h5-7,13H,8-10H2,1-4H3/t13-/m0/s1
InChIKeyFRDNTMRFLSNTSD-ZDUSSCGKSA-N
XLogP1.71
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (CID 129416639) is [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2cccc(C)n2)C1.
What is the InChIKey of [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is FRDNTMRFLSNTSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-6-5-7-14(17-11)21-13-8-9-18(10-13)15(20)16(3,4)22-12(2)19/h5-7,13H,8-10H2,1-4H3/t13-/m0/s1.
What are the key properties of [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
[2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(3S)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 129416639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).