(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid

C27H36FNO5 — CID 130192239

IUPAC(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESC=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N3C[C@H](OC)C[C@H]3C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C27H36FNO5/c1-5-27(12-16(2)8-17(3)13-27)15-34-24-11-22(28)21(10-20(24)18-6-7-18)25(30)29-14-19(33-4)9-23(29)26(31)32/h10-11,17-19,23H,2,5-9,12-15H2,1,3-4H3,(H,31,32)/t17?,19-,23+,27?/m1/s1
InChIKeyOPAGHNZBDHVPOL-LRBFGRNDSA-N
MW473.59 g/mol
LogP5.17
Rot. Bonds8

About (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 130192239) has the molecular formula C27H36FNO5 and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID130192239
Molecular FormulaC27H36FNO5
Molecular Weight473.59 g/mol
Exact Mass473.26
IUPAC Name(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESC=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N3C[C@H](OC)C[C@H]3C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C27H36FNO5/c1-5-27(12-16(2)8-17(3)13-27)15-34-24-11-22(28)21(10-20(24)18-6-7-18)25(30)29-14-19(33-4)9-23(29)26(31)32/h10-11,17-19,23H,2,5-9,12-15H2,1,3-4H3,(H,31,32)/t17?,19-,23+,27?/m1/s1
InChIKeyOPAGHNZBDHVPOL-LRBFGRNDSA-N
XLogP5.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 130192239) is (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid is C=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N3C[C@H](OC)C[C@H]3C(=O)O)cc2C2CC2)C1.
What is the InChIKey of (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is OPAGHNZBDHVPOL-LRBFGRNDSA-N. The full InChI is InChI=1S/C27H36FNO5/c1-5-27(12-16(2)8-17(3)13-27)15-34-24-11-22(28)21(10-20(24)18-6-7-18)25(30)29-14-19(33-4)9-23(29)26(31)32/h10-11,17-19,23H,2,5-9,12-15H2,1,3-4H3,(H,31,32)/t17?,19-,23+,27?/m1/s1.
What are the key properties of (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 473.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130192239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).