3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C20H27N3O2 — CID 95320900

IUPAC3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C20H27N3O2/c1-2-22-13-5-8-16(22)17-9-6-14-23(17)20(24)12-11-19-21-15-7-3-4-10-18(15)25-19/h3-4,7,10,16-17H,2,5-6,8-9,11-14H2,1H3/t16-,17-/m0/s1
InChIKeyMZJZDGZJWOVOFG-IRXDYDNUSA-N
MW341.45 g/mol
LogP3.24
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95320900) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95320900
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CCc1nc2ccccc2o1
InChIInChI=1S/C20H27N3O2/c1-2-22-13-5-8-16(22)17-9-6-14-23(17)20(24)12-11-19-21-15-7-3-4-10-18(15)25-19/h3-4,7,10,16-17H,2,5-6,8-9,11-14H2,1H3/t16-,17-/m0/s1
InChIKeyMZJZDGZJWOVOFG-IRXDYDNUSA-N
XLogP3.24
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315292
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95339985
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 9120127
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 95319800
[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62015900
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1-(1,3-benzoxazol-2-ylmethyl)azepane-2-carboxylic acid
CID 64563936
3-(1,3-benzoxazol-2-yl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 120734145
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-propanoylpiperidine-4-carboxamide
CID 118764984
1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 129430293
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9120126

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95320900) is 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CCc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is MZJZDGZJWOVOFG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-22-13-5-8-16(22)17-9-6-14-23(17)20(24)12-11-19-21-15-7-3-4-10-18(15)25-19/h3-4,7,10,16-17H,2,5-6,8-9,11-14H2,1H3/t16-,17-/m0/s1.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95320900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).