4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

C17H20N2O3 — CID 95143216

IUPAC4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1[C@H]1CCCN1Cc1cccc2c1OCO2
InChIInChI=1S/C17H20N2O3/c1-11-16(12(2)22-18-11)14-6-4-8-19(14)9-13-5-3-7-15-17(13)21-10-20-15/h3,5,7,14H,4,6,8-10H2,1-2H3/t14-/m1/s1
InChIKeyLDPKRKJOLOZCAO-CQSZACIVSA-N
MW300.36 g/mol
LogP3.36
Rot. Bonds3

About 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 95143216) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID95143216
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1[C@H]1CCCN1Cc1cccc2c1OCO2
InChIInChI=1S/C17H20N2O3/c1-11-16(12(2)22-18-11)14-6-4-8-19(14)9-13-5-3-7-15-17(13)21-10-20-15/h3,5,7,14H,4,6,8-10H2,1-2H3/t14-/m1/s1
InChIKeyLDPKRKJOLOZCAO-CQSZACIVSA-N
XLogP3.36
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732438
4-(1-benzylpyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
CID 53009622
3,5-dimethyl-4-[(2R)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92732490
4-[(2S)-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732091
3,5-dimethyl-4-[(2S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92502967
5-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 129002469
3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136554451
3,5-dimethyl-4-[(2S)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
CID 95124993
4-[(2S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732569
4-[(2S)-1-[[5-(3-bromophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732194
4-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 50808835
3,5-dimethyl-4-[(2R)-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
CID 99931192

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole (CID 95143216) is 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1[C@H]1CCCN1Cc1cccc2c1OCO2.
What is the InChIKey of 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LDPKRKJOLOZCAO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-16(12(2)22-18-11)14-6-4-8-19(14)9-13-5-3-7-15-17(13)21-10-20-15/h3,5,7,14H,4,6,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole?
4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 300.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 95143216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).