(2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol

C27H36N2O2 — CID 59764970

IUPAC(2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol
SMILESCOc1ccccc1C1CCN([C@@H]2CCN([C@H](CO)c3ccccc3)C2C2CC2)CC1
InChIInChI=1S/C27H36N2O2/c1-31-26-10-6-5-9-23(26)20-13-16-28(17-14-20)24-15-18-29(27(24)22-11-12-22)25(19-30)21-7-3-2-4-8-21/h2-10,20,22,24-25,27,30H,11-19H2,1H3/t24-,25-,27?/m1/s1
InChIKeyNMEHUIABBOUUMU-ATPQGXJXSA-N
MW420.60 g/mol
LogP4.46
Rot. Bonds7

About (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol

(2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol (PubChem CID 59764970) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol
PubChem CID59764970
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol
SMILESCOc1ccccc1C1CCN([C@@H]2CCN([C@H](CO)c3ccccc3)C2C2CC2)CC1
InChIInChI=1S/C27H36N2O2/c1-31-26-10-6-5-9-23(26)20-13-16-28(17-14-20)24-15-18-29(27(24)22-11-12-22)25(19-30)21-7-3-2-4-8-21/h2-10,20,22,24-25,27,30H,11-19H2,1H3/t24-,25-,27?/m1/s1
InChIKeyNMEHUIABBOUUMU-ATPQGXJXSA-N
XLogP4.46
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol?
The IUPAC name of (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol (CID 59764970) is (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol?
The canonical SMILES for (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol is COc1ccccc1C1CCN([C@@H]2CCN([C@H](CO)c3ccccc3)C2C2CC2)CC1.
What is the InChIKey of (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol?
The InChIKey is NMEHUIABBOUUMU-ATPQGXJXSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-31-26-10-6-5-9-23(26)20-13-16-28(17-14-20)24-15-18-29(27(24)22-11-12-22)25(19-30)21-7-3-2-4-8-21/h2-10,20,22,24-25,27,30H,11-19H2,1H3/t24-,25-,27?/m1/s1.
What are the key properties of (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol?
(2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol has a molecular weight of 420.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-2-cyclopropyl-3-[4-(2-methoxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-phenylethanol is sourced from PubChem (CID 59764970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).