[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate

C11H19NO3 — CID 174712806

IUPAC[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@H]1CCN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-8(13)9-5-6-12(7-9)15-10(14)11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyFYTBJONAUJMQTB-VIFPVBQESA-N
MW213.28 g/mol
LogP1.40
Rot. Bonds2

About [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate

[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174712806) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174712806
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@H]1CCN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-8(13)9-5-6-12(7-9)15-10(14)11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyFYTBJONAUJMQTB-VIFPVBQESA-N
XLogP1.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174680963
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
[4-(morpholine-4-carbonyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174964171
[(3R)-3-(4-chloro-3-fluorobenzoyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174803573

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174712806) is [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(=O)[C@H]1CCN(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is FYTBJONAUJMQTB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(13)9-5-6-12(7-9)15-10(14)11(2,3)4/h9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 213.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174712806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).