[(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate

C22H29NO5 — CID 89341174

IUPAC[(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C22H29NO5/c1-4-5-6-10-13-23(2)20(24)18-14-17(15-19(18)22(26)27-3)28-21(25)16-11-8-7-9-12-16/h4,7-9,11-12,17-19H,1,5-6,10,13-15H2,2-3H3/t17-,18-,19-/m1/s1
InChIKeyZTVUPLXSYOCJFH-GUDVDZBRSA-N
MW387.48 g/mol
LogP3.23
Rot. Bonds9

About [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate

[(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate (PubChem CID 89341174) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate
PubChem CID89341174
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C22H29NO5/c1-4-5-6-10-13-23(2)20(24)18-14-17(15-19(18)22(26)27-3)28-21(25)16-11-8-7-9-12-16/h4,7-9,11-12,17-19H,1,5-6,10,13-15H2,2-3H3/t17-,18-,19-/m1/s1
InChIKeyZTVUPLXSYOCJFH-GUDVDZBRSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate?
The IUPAC name of [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate (CID 89341174) is [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate.
What is the SMILES notation for [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate?
The canonical SMILES for [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate is C=CCCCCN(C)C(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[C@H]1C(=O)OC.
What is the InChIKey of [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate?
The InChIKey is ZTVUPLXSYOCJFH-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H29NO5/c1-4-5-6-10-13-23(2)20(24)18-14-17(15-19(18)22(26)27-3)28-21(25)16-11-8-7-9-12-16/h4,7-9,11-12,17-19H,1,5-6,10,13-15H2,2-3H3/t17-,18-,19-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate?
[(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate has a molecular weight of 387.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-[hex-5-enyl(methyl)carbamoyl]-4-methoxycarbonylcyclopentyl] benzoate is sourced from PubChem (CID 89341174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).