(2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine

C21H29N3O3 — CID 129476027

IUPAC(2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CN[C@@H](C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O3/c1-3-24-18(8-10-23-24)21-17(9-11-25-21)13-22-15(2)4-5-16-6-7-19-20(12-16)27-14-26-19/h6-8,10,12,15,17,21-22H,3-5,9,11,13-14H2,1-2H3/t15-,17-,21+/m0/s1
InChIKeyXYNYXKVHBXRDGP-HZUJVAHNSA-N
MW371.48 g/mol
LogP3.32
Rot. Bonds8

About (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine

(2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine (PubChem CID 129476027) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine
PubChem CID129476027
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1CN[C@@H](C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H29N3O3/c1-3-24-18(8-10-23-24)21-17(9-11-25-21)13-22-15(2)4-5-16-6-7-19-20(12-16)27-14-26-19/h6-8,10,12,15,17,21-22H,3-5,9,11,13-14H2,1-2H3/t15-,17-,21+/m0/s1
InChIKeyXYNYXKVHBXRDGP-HZUJVAHNSA-N
XLogP3.32
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine with MolForge

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Related Compounds

N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 128976319
(2S,3S)-N-[(2R)-4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-(1-ethylimidazol-2-yl)oxan-3-amine
CID 129400634
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
2-(1,3-benzodioxol-5-yl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]acetamide
CID 128986317
1-[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]-N-(imidazo[1,2-a]pyridin-5-ylmethyl)methanamine
CID 128992159
(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine
CID 129343353
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510824
1-benzyl-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]piperidin-3-amine
CID 128967418
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
4-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butan-2-amine
CID 103275459

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine?
The IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine (CID 129476027) is (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine?
The canonical SMILES for (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine is CCn1nccc1[C@@H]1OCC[C@H]1CN[C@@H](C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine?
The InChIKey is XYNYXKVHBXRDGP-HZUJVAHNSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-24-18(8-10-23-24)21-17(9-11-25-21)13-22-15(2)4-5-16-6-7-19-20(12-16)27-14-26-19/h6-8,10,12,15,17,21-22H,3-5,9,11,13-14H2,1-2H3/t15-,17-,21+/m0/s1.
What are the key properties of (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine?
(2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine has a molecular weight of 371.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-benzodioxol-5-yl)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 129476027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).