4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid

C21H29NO6 — CID 22915275

IUPAC4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)OC(C)C)CC2C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C21H29NO6/c1-13(2)27-21(25)22-11-16(17(12-22)20(23)24)14-8-9-18(26-3)19(10-14)28-15-6-4-5-7-15/h8-10,13,15-17H,4-7,11-12H2,1-3H3,(H,23,24)
InChIKeyDGJMHIBNPNWEJC-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.66
Rot. Bonds6

About 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid

4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 22915275) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID22915275
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)OC(C)C)CC2C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C21H29NO6/c1-13(2)27-21(25)22-11-16(17(12-22)20(23)24)14-8-9-18(26-3)19(10-14)28-15-6-4-5-7-15/h8-10,13,15-17H,4-7,11-12H2,1-3H3,(H,23,24)
InChIKeyDGJMHIBNPNWEJC-UHFFFAOYSA-N
XLogP3.66
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid (CID 22915275) is 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid is COc1ccc(C2CN(C(=O)OC(C)C)CC2C(=O)O)cc1OC1CCCC1.
What is the InChIKey of 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is DGJMHIBNPNWEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-13(2)27-21(25)22-11-16(17(12-22)20(23)24)14-8-9-18(26-3)19(10-14)28-15-6-4-5-7-15/h8-10,13,15-17H,4-7,11-12H2,1-3H3,(H,23,24).
What are the key properties of 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid?
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22915275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).