(3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid

C20H25NO6 — CID 170159159

IUPAC(3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid
SMILESC=CC[C@@]12CCC[C@]1(C(=O)O)N(C(=O)O)CC2OCc1ccc(OC)cc1
InChIInChI=1S/C20H25NO6/c1-3-9-19-10-4-11-20(19,17(22)23)21(18(24)25)12-16(19)27-13-14-5-7-15(26-2)8-6-14/h3,5-8,16H,1,4,9-13H2,2H3,(H,22,23)(H,24,25)/t16?,19-,20+/m0/s1
InChIKeyJYFYOQQRWUXBCP-KHMGXFTDSA-N
MW375.42 g/mol
LogP3.14
Rot. Bonds7

About (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid

(3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid (PubChem CID 170159159) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid
PubChem CID170159159
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid
SMILESC=CC[C@@]12CCC[C@]1(C(=O)O)N(C(=O)O)CC2OCc1ccc(OC)cc1
InChIInChI=1S/C20H25NO6/c1-3-9-19-10-4-11-20(19,17(22)23)21(18(24)25)12-16(19)27-13-14-5-7-15(26-2)8-6-14/h3,5-8,16H,1,4,9-13H2,2H3,(H,22,23)(H,24,25)/t16?,19-,20+/m0/s1
InChIKeyJYFYOQQRWUXBCP-KHMGXFTDSA-N
XLogP3.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid with MolForge

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Related Compounds

(1S,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 132543717
(5S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxy-6-prop-2-enylpiperidin-2-one
CID 141068643
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
dimethyl 6-[(4-methoxyphenyl)methoxy]-1-prop-2-enylcyclohexane-1,3-dicarboxylate
CID 58237300
(2R,6R,8S)-2-fluoro-6-[(4-methoxyphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 170357049
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid?
The IUPAC name of (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid (CID 170159159) is (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid.
What is the SMILES notation for (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid?
The canonical SMILES for (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid is C=CC[C@@]12CCC[C@]1(C(=O)O)N(C(=O)O)CC2OCc1ccc(OC)cc1.
What is the InChIKey of (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid?
The InChIKey is JYFYOQQRWUXBCP-KHMGXFTDSA-N. The full InChI is InChI=1S/C20H25NO6/c1-3-9-19-10-4-11-20(19,17(22)23)21(18(24)25)12-16(19)27-13-14-5-7-15(26-2)8-6-14/h3,5-8,16H,1,4,9-13H2,2H3,(H,22,23)(H,24,25)/t16?,19-,20+/m0/s1.
What are the key properties of (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid?
(3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-[(4-methoxyphenyl)methoxy]-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole-1,6a-dicarboxylic acid is sourced from PubChem (CID 170159159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).