3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

C18H25N3O4 — CID 72845206

IUPAC3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C18H25N3O4/c1-11(2)13-8-21(9-14(13)19-18(23)20(3)4)17(22)12-5-6-15-16(7-12)25-10-24-15/h5-7,11,13-14H,8-10H2,1-4H3,(H,19,23)/t13-,14+/m0/s1
InChIKeyMSDHHEHMRZYISN-UONOGXRCSA-N
MW347.42 g/mol
LogP1.78
Rot. Bonds3

About 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 72845206) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID72845206
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C18H25N3O4/c1-11(2)13-8-21(9-14(13)19-18(23)20(3)4)17(22)12-5-6-15-16(7-12)25-10-24-15/h5-7,11,13-14H,8-10H2,1-4H3,(H,19,23)/t13-,14+/m0/s1
InChIKeyMSDHHEHMRZYISN-UONOGXRCSA-N
XLogP1.78
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156607039
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]urea
CID 72895371
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1,1-dimethyl-3-[(3S,4R)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]urea
CID 72927794
N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 164630799
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563
N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70710992
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (CID 72845206) is 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is CC(C)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is MSDHHEHMRZYISN-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)13-8-21(9-14(13)19-18(23)20(3)4)17(22)12-5-6-15-16(7-12)25-10-24-15/h5-7,11,13-14H,8-10H2,1-4H3,(H,19,23)/t13-,14+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 347.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 72845206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).