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

C19H25N3O2 — CID 95315292

IUPAC1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1nc2ccccc2o1
InChIInChI=1S/C19H25N3O2/c1-2-19(23)22-12-6-9-16(22)15-8-5-11-21(15)13-18-20-14-7-3-4-10-17(14)24-18/h3-4,7,10,15-16H,2,5-6,8-9,11-13H2,1H3/t15-,16-/m0/s1
InChIKeyFMIJNNHHNBVUTQ-HOTGVXAUSA-N
MW327.43 g/mol
LogP3.19
Rot. Bonds4

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

1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95315292) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95315292
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1nc2ccccc2o1
InChIInChI=1S/C19H25N3O2/c1-2-19(23)22-12-6-9-16(22)15-8-5-11-21(15)13-18-20-14-7-3-4-10-17(14)24-18/h3-4,7,10,15-16H,2,5-6,8-9,11-13H2,1H3/t15-,16-/m0/s1
InChIKeyFMIJNNHHNBVUTQ-HOTGVXAUSA-N
XLogP3.19
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95320900
1-[(2R)-2-[(2R)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315384
[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62015900
1-(1,3-benzoxazol-2-ylmethyl)azepane-2-carboxylic acid
CID 64563936
3-[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 62467617
1-(1,3-benzoxazol-2-ylmethyl)piperidine-4-carboxamide
CID 9443132
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
1-[(2S)-2-[(2R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 97025089
2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 55829416
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-propanoylpiperidine-4-carboxamide
CID 118764984
ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
CID 81338545
2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 67987635

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95315292) is 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1nc2ccccc2o1.
What is the InChIKey of 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is FMIJNNHHNBVUTQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-19(23)22-12-6-9-16(22)15-8-5-11-21(15)13-18-20-14-7-3-4-10-17(14)24-18/h3-4,7,10,15-16H,2,5-6,8-9,11-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95315292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).