(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H27NO4 — CID 120682459

IUPAC(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C20H27NO4/c1-15-6-4-8-17(12-15)25-11-3-2-9-18(22)21-13-16-7-5-10-20(16,14-21)19(23)24/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,23,24)/t16-,20+/m0/s1
InChIKeySPJYURWEEHLTRE-OXJNMPFZSA-N
MW345.44 g/mol
LogP3.26
Rot. Bonds7

About (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682459) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682459
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C20H27NO4/c1-15-6-4-8-17(12-15)25-11-3-2-9-18(22)21-13-16-7-5-10-20(16,14-21)19(23)24/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,23,24)/t16-,20+/m0/s1
InChIKeySPJYURWEEHLTRE-OXJNMPFZSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-2-[2-(3-methylphenoxy)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683781
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
(3aS,6aR)-2-[2-(2,5-dimethylphenyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683723
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 120819975
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022
(3aS,6aR)-2-[[3-(2-methylsulfonylethoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078598
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
(3aS,6aR)-2-[4-(2,5-dimethylthiophen-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682935

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682459) is (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cccc(OCCCCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is SPJYURWEEHLTRE-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15-6-4-8-17(12-15)25-11-3-2-9-18(22)21-13-16-7-5-10-20(16,14-21)19(23)24/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,23,24)/t16-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).