N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

C21H22N2O4 — CID 164630799

IUPACN-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H22N2O4/c1-13-3-5-15(6-4-13)17-10-23(11-18(17)22-14(2)24)21(25)16-7-8-19-20(9-16)27-12-26-19/h3-9,17-18H,10-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyFQHHAJFYIHHBFM-MSOLQXFVSA-N
MW366.42 g/mol
LogP2.47
Rot. Bonds3

About N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 164630799) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID164630799
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C21H22N2O4/c1-13-3-5-15(6-4-13)17-10-23(11-18(17)22-14(2)24)21(25)16-7-8-19-20(9-16)27-12-26-19/h3-9,17-18H,10-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
InChIKeyFQHHAJFYIHHBFM-MSOLQXFVSA-N
XLogP2.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 72838705
1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42680494
N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70771739
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
3-[1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 156607039
3-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72845206
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1,3-benzodioxol-5-yl-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 110369219
N-[(3R,4S)-4-(4-methylphenyl)-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 164631404

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (CID 164630799) is N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is FQHHAJFYIHHBFM-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-3-5-15(6-4-13)17-10-23(11-18(17)22-14(2)24)21(25)16-7-8-19-20(9-16)27-12-26-19/h3-9,17-18H,10-12H2,1-2H3,(H,22,24)/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 164630799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).