(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide

C19H20N2O2 — CID 70077885

IUPAC(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C19H20N2O2/c20-19(22)14-6-7-18-16(8-14)17-11-21(10-15(17)12-23-18)9-13-4-2-1-3-5-13/h1-8,15,17H,9-12H2,(H2,20,22)/t15-,17+/m1/s1
InChIKeyQJXTYYAEKPLHFG-WBVHZDCISA-N
MW308.38 g/mol
LogP2.39
Rot. Bonds3

About (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide

(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide (PubChem CID 70077885) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide
PubChem CID70077885
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C19H20N2O2/c20-19(22)14-6-7-18-16(8-14)17-11-21(10-15(17)12-23-18)9-13-4-2-1-3-5-13/h1-8,15,17H,9-12H2,(H2,20,22)/t15-,17+/m1/s1
InChIKeyQJXTYYAEKPLHFG-WBVHZDCISA-N
XLogP2.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide with MolForge

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Related Compounds

(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 100984538
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-9-ol
CID 15391231
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
(3aS,6aR)-5-[(1-benzylindol-6-yl)methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163312613
(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086271
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
CID 22622640
(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 175983803
(3aS,7S,7aR)-2-benzyl-N,N-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848954

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide?
The IUPAC name of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide (CID 70077885) is (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide.
What is the SMILES notation for (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide?
The canonical SMILES for (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide is NC(=O)c1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2.
What is the InChIKey of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide?
The InChIKey is QJXTYYAEKPLHFG-WBVHZDCISA-N. The full InChI is InChI=1S/C19H20N2O2/c20-19(22)14-6-7-18-16(8-14)17-11-21(10-15(17)12-23-18)9-13-4-2-1-3-5-13/h1-8,15,17H,9-12H2,(H2,20,22)/t15-,17+/m1/s1.
What are the key properties of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide?
(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carboxamide is sourced from PubChem (CID 70077885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).