methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate

C26H33NO2 — CID 78320398

IUPACmethyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIInChI=1S/C26H33NO2/c1-20-6-5-18-27(20)19-15-21-7-9-22(10-8-21)23-11-13-24(14-12-23)26(25(28)29-2)16-3-4-17-26/h7-14,20H,3-6,15-19H2,1-2H3/t20-/m1/s1
InChIKeyABMIIPGFGQPNJZ-HXUWFJFHSA-N
MW391.56 g/mol
LogP5.37
Rot. Bonds6

About methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate

methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate (PubChem CID 78320398) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate
PubChem CID78320398
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Namemethyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIInChI=1S/C26H33NO2/c1-20-6-5-18-27(20)19-15-21-7-9-22(10-8-21)23-11-13-24(14-12-23)26(25(28)29-2)16-3-4-17-26/h7-14,20H,3-6,15-19H2,1-2H3/t20-/m1/s1
InChIKeyABMIIPGFGQPNJZ-HXUWFJFHSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate (CID 78320398) is methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1.
What is the InChIKey of methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate?
The InChIKey is ABMIIPGFGQPNJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33NO2/c1-20-6-5-18-27(20)19-15-21-7-9-22(10-8-21)23-11-13-24(14-12-23)26(25(28)29-2)16-3-4-17-26/h7-14,20H,3-6,15-19H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate?
methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate has a molecular weight of 391.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 78320398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).