3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

C14H17NO4 — CID 79029482

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CC[C@H](O)C1
InChIInChI=1S/C14H17NO4/c16-11-5-6-15(8-11)14(17)4-2-10-1-3-12-13(7-10)19-9-18-12/h1,3,7,11,16H,2,4-6,8-9H2/t11-/m0/s1
InChIKeyNFNAFYNLBSTVMY-NSHDSACASA-N
MW263.29 g/mol
LogP0.94
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 79029482) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID79029482
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CC[C@H](O)C1
InChIInChI=1S/C14H17NO4/c16-11-5-6-15(8-11)14(17)4-2-10-1-3-12-13(7-10)19-9-18-12/h1,3,7,11,16H,2,4-6,8-9H2/t11-/m0/s1
InChIKeyNFNAFYNLBSTVMY-NSHDSACASA-N
XLogP0.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid
CID 56880040
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 79029482) is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CC[C@H](O)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is NFNAFYNLBSTVMY-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO4/c16-11-5-6-15(8-11)14(17)4-2-10-1-3-12-13(7-10)19-9-18-12/h1,3,7,11,16H,2,4-6,8-9H2/t11-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 263.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 79029482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).