(2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide

C16H18N2O4 — CID 172896047

IUPAC(2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@]1(C)C(=O)Nc1cccc2c1OCO2
InChIInChI=1S/C16H18N2O4/c1-3-13(19)18-9-5-8-16(18,2)15(20)17-11-6-4-7-12-14(11)22-10-21-12/h3-4,6-7H,1,5,8-10H2,2H3,(H,17,20)/t16-/m1/s1
InChIKeyOECHALSTMZNGCO-MRXNPFEDSA-N
MW302.33 g/mol
LogP1.92
Rot. Bonds3

About (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide

(2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 172896047) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID172896047
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@]1(C)C(=O)Nc1cccc2c1OCO2
InChIInChI=1S/C16H18N2O4/c1-3-13(19)18-9-5-8-16(18,2)15(20)17-11-6-4-7-12-14(11)22-10-21-12/h3-4,6-7H,1,5,8-10H2,2H3,(H,17,20)/t16-/m1/s1
InChIKeyOECHALSTMZNGCO-MRXNPFEDSA-N
XLogP1.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(1,3-benzodioxol-4-yl)-2-hydroxyiminoacetamide
CID 166889788
N-(1,3-benzodioxol-4-yl)-3-piperidin-1-ylpropanamide
CID 794212
N-methyl-1,3-benzodioxol-4-amine
CID 55252977
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid
CID 122089295
N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
CID 46948137
benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 25194663
1-(2,2-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 123423151
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
1-amino-N-(1,3-benzodioxol-4-ylmethyl)cyclopentane-1-carboxamide
CID 61212288
1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 130426973

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 172896047) is (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@]1(C)C(=O)Nc1cccc2c1OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is OECHALSTMZNGCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-13(19)18-9-5-8-16(18,2)15(20)17-11-6-4-7-12-14(11)22-10-21-12/h3-4,6-7H,1,5,8-10H2,2H3,(H,17,20)/t16-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-4-yl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 172896047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).