2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid

C17H23NO3 — CID 110096890

IUPAC2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
SMILESCOc1cccc(C[C@H]2CC[C@@H]3CN(CC(=O)O)C[C@H]23)c1
InChIInChI=1S/C17H23NO3/c1-21-15-4-2-3-12(8-15)7-13-5-6-14-9-18(10-16(13)14)11-17(19)20/h2-4,8,13-14,16H,5-7,9-11H2,1H3,(H,19,20)/t13-,14-,16-/m1/s1
InChIKeyBPOHRCBAAKSXEK-IIAWOOMASA-N
MW289.37 g/mol
LogP2.28
Rot. Bonds5

About 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid

2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid (PubChem CID 110096890) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
PubChem CID110096890
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid
SMILESCOc1cccc(C[C@H]2CC[C@@H]3CN(CC(=O)O)C[C@H]23)c1
InChIInChI=1S/C17H23NO3/c1-21-15-4-2-3-12(8-15)7-13-5-6-14-9-18(10-16(13)14)11-17(19)20/h2-4,8,13-14,16H,5-7,9-11H2,1H3,(H,19,20)/t13-,14-,16-/m1/s1
InChIKeyBPOHRCBAAKSXEK-IIAWOOMASA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid with MolForge

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Related Compounds

1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 155983177
2-[2-[(3-methoxyphenyl)methyl]morpholin-4-yl]acetic acid
CID 102604207
[4-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpiperidin-1-yl]-phenylmethanone
CID 110138771
3-[(3-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 64909880
2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171915519
[2-[(3-methoxyphenyl)methyl]cyclobutyl]methanamine
CID 81011141
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208
(3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolane
CID 10267530
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid (CID 110096890) is 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid is COc1cccc(C[C@H]2CC[C@@H]3CN(CC(=O)O)C[C@H]23)c1.
What is the InChIKey of 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?
The InChIKey is BPOHRCBAAKSXEK-IIAWOOMASA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-15-4-2-3-12(8-15)7-13-5-6-14-9-18(10-16(13)14)11-17(19)20/h2-4,8,13-14,16H,5-7,9-11H2,1H3,(H,19,20)/t13-,14-,16-/m1/s1.
What are the key properties of 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid?
2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid has a molecular weight of 289.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 110096890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).