(6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid

C20H25NO4 — CID 134828011

IUPAC(6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@H]1CC2=C(C(=O)O)CCN2C1=O
InChIInChI=1S/C20H25NO4/c1-11-6-7-12-4-2-3-5-13(12)17(11)18(22)15-10-16-14(20(24)25)8-9-21(16)19(15)23/h6-7,11-13,15,17H,2-5,8-10H2,1H3,(H,24,25)/t11-,12+,13-,15+,17-/m0/s1
InChIKeyPLDSPVZUSKNZIH-CBAJHEILSA-N
MW343.42 g/mol
LogP2.77
Rot. Bonds3

About (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid

(6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid (PubChem CID 134828011) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid
PubChem CID134828011
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid
SMILESC[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@H]1CC2=C(C(=O)O)CCN2C1=O
InChIInChI=1S/C20H25NO4/c1-11-6-7-12-4-2-3-5-13(12)17(11)18(22)15-10-16-14(20(24)25)8-9-21(16)19(15)23/h6-7,11-13,15,17H,2-5,8-10H2,1H3,(H,24,25)/t11-,12+,13-,15+,17-/m0/s1
InChIKeyPLDSPVZUSKNZIH-CBAJHEILSA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid?
The IUPAC name of (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid (CID 134828011) is (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid.
What is the SMILES notation for (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid?
The canonical SMILES for (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid is C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@H]1CC2=C(C(=O)O)CCN2C1=O.
What is the InChIKey of (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid?
The InChIKey is PLDSPVZUSKNZIH-CBAJHEILSA-N. The full InChI is InChI=1S/C20H25NO4/c1-11-6-7-12-4-2-3-5-13(12)17(11)18(22)15-10-16-14(20(24)25)8-9-21(16)19(15)23/h6-7,11-13,15,17H,2-5,8-10H2,1H3,(H,24,25)/t11-,12+,13-,15+,17-/m0/s1.
What are the key properties of (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid?
(6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-oxo-2,3,6,7-tetrahydropyrrolizine-1-carboxylic acid is sourced from PubChem (CID 134828011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).