N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide

C18H21N3O4 — CID 154999591

IUPACN-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide
SMILESCC(NC=O)C(=O)N1C(C)C[C@](C)(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O4/c1-11-7-18(3,8-19)16(21(11)17(23)12(2)20-9-22)13-4-5-14-15(6-13)25-10-24-14/h4-6,9,11-12,16H,7,10H2,1-3H3,(H,20,22)/t11?,12?,16?,18-/m1/s1
InChIKeyUUCXZDVTVHRSJX-FGVFCYBLSA-N
MW343.38 g/mol
LogP1.74
Rot. Bonds4

About N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide

N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide (PubChem CID 154999591) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide
PubChem CID154999591
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide
SMILESCC(NC=O)C(=O)N1C(C)C[C@](C)(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O4/c1-11-7-18(3,8-19)16(21(11)17(23)12(2)20-9-22)13-4-5-14-15(6-13)25-10-24-14/h4-6,9,11-12,16H,7,10H2,1-3H3,(H,20,22)/t11?,12?,16?,18-/m1/s1
InChIKeyUUCXZDVTVHRSJX-FGVFCYBLSA-N
XLogP1.74
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-4-cyano-N,1,4-trimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
CID 142483222
(3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616446
(6R,7R,8aR)-6-(1,3-benzodioxol-5-yl)-7-methyl-3-methylidene-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142499091
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723
5-(1,3-benzodioxol-5-yl)-4-cyano-N,4-dimethyl-2-sulfanylpyrrolidine-2-carboxamide
CID 123166784
6-(1,3-benzodioxol-5-yl)-2-butyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 154394765
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
CID 116841966
(3R,4S,7R)-4-(1,3-benzodioxol-5-yl)-3,7,8-trimethyl-6,9-dioxo-10-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126565960
4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 126565648
S-[(3S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-8a-benzoylsulfanyl-7-cyano-2,3,7-trimethyl-1,4-dioxo-6,8-dihydropyrrolo[1,2-a]pyrazin-3-yl] benzenecarbothioate
CID 139311668
5-(1,3-benzodioxol-5-yl)-4-cyano-N,1-dimethyl-2-(1-oxopropan-2-ylsulfanyl)pyrrolidine-2-carboxamide
CID 142483229
ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 158045703

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide?
The IUPAC name of N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide (CID 154999591) is N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide.
What is the SMILES notation for N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide?
The canonical SMILES for N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide is CC(NC=O)C(=O)N1C(C)C[C@](C)(C#N)C1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide?
The InChIKey is UUCXZDVTVHRSJX-FGVFCYBLSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-7-18(3,8-19)16(21(11)17(23)12(2)20-9-22)13-4-5-14-15(6-13)25-10-24-14/h4-6,9,11-12,16H,7,10H2,1-3H3,(H,20,22)/t11?,12?,16?,18-/m1/s1.
What are the key properties of N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide?
N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide has a molecular weight of 343.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-2-(1,3-benzodioxol-5-yl)-3-cyano-3,5-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]formamide is sourced from PubChem (CID 154999591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).