1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one

C16H21N3O3 — CID 97386965

IUPAC1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C16H21N3O3/c20-14-6-2-8-18(14)13-10-19(12-5-3-9-22-15(12)13)16(21)11-4-1-7-17-11/h1,4,7,12-13,15,17H,2-3,5-6,8-10H2/t12-,13-,15+/m1/s1
InChIKeyGKHTXQAQEJVGMA-NFAWXSAZSA-N
MW303.36 g/mol
LogP1.01
Rot. Bonds2

About 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one

1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one (PubChem CID 97386965) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
PubChem CID97386965
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C16H21N3O3/c20-14-6-2-8-18(14)13-10-19(12-5-3-9-22-15(12)13)16(21)11-4-1-7-17-11/h1,4,7,12-13,15,17H,2-3,5-6,8-10H2/t12-,13-,15+/m1/s1
InChIKeyGKHTXQAQEJVGMA-NFAWXSAZSA-N
XLogP1.01
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,7aR)-N-benzyl-3-(2-oxopyrrolidin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 97460307
1-[(3R,3aS,7aR)-1-[2-(4-fluorophenyl)acetyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one
CID 98777413
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807152
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97377550
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 131656710
1-[(4aR,5S,8aS)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-yl]pyrrolidin-2-one
CID 122202817
(3aR,6aS)-4-(2-morpholin-4-ylethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386335
1-[(4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 97364513
[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133145120
2-methyl-1-(1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 79364121
[2-(2-aminoethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 82507381

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one (CID 97386965) is 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
The InChIKey is GKHTXQAQEJVGMA-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-14-6-2-8-18(14)13-10-19(12-5-3-9-22-15(12)13)16(21)11-4-1-7-17-11/h1,4,7,12-13,15,17H,2-3,5-6,8-10H2/t12-,13-,15+/m1/s1.
What are the key properties of 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one?
1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-1-(1H-pyrrole-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 97386965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).