(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C14H18N2OS — CID 124810132

IUPAC(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCN1C(=O)C[C@@H]2[C@H]1CCN2Cc1cccs1
InChIInChI=1S/C14H18N2OS/c1-2-6-16-12-5-7-15(13(12)9-14(16)17)10-11-4-3-8-18-11/h2-4,8,12-13H,1,5-7,9-10H2/t12-,13-/m1/s1
InChIKeyZAHPTFBJLCTNAO-CHWSQXEVSA-N
MW262.38 g/mol
LogP2.11
Rot. Bonds4

About (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 124810132) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID124810132
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC=CCN1C(=O)C[C@@H]2[C@H]1CCN2Cc1cccs1
InChIInChI=1S/C14H18N2OS/c1-2-6-16-12-5-7-15(13(12)9-14(16)17)10-11-4-3-8-18-11/h2-4,8,12-13H,1,5-7,9-10H2/t12-,13-/m1/s1
InChIKeyZAHPTFBJLCTNAO-CHWSQXEVSA-N
XLogP2.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798377
3-[[(3aR,6aS)-5-oxo-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124808603
(3aS,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127023026
(3aS,6aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833279
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379252
(3aS,6aR)-4-pyrimidin-2-yl-1-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98821197
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460972
4-prop-2-enyl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131650360
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aR,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797456
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 124810132) is (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is C=CCN1C(=O)C[C@@H]2[C@H]1CCN2Cc1cccs1.
What is the InChIKey of (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is ZAHPTFBJLCTNAO-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-6-16-12-5-7-15(13(12)9-14(16)17)10-11-4-3-8-18-11/h2-4,8,12-13H,1,5-7,9-10H2/t12-,13-/m1/s1.
What are the key properties of (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 262.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-prop-2-enyl-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 124810132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).