(5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one

C20H29NO3 — CID 154597521

IUPAC(5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one
SMILESCOc1cccc(C2CCN(CC[C@@H]3CC(C)(C)C(=O)O3)CC2)c1
InChIInChI=1S/C20H29NO3/c1-20(2)14-18(24-19(20)22)9-12-21-10-7-15(8-11-21)16-5-4-6-17(13-16)23-3/h4-6,13,15,18H,7-12,14H2,1-3H3/t18-/m1/s1
InChIKeyPRBHXBVUJMIFEG-GOSISDBHSA-N
MW331.46 g/mol
LogP3.61
Rot. Bonds5

About (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one

(5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one (PubChem CID 154597521) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one
PubChem CID154597521
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one
SMILESCOc1cccc(C2CCN(CC[C@@H]3CC(C)(C)C(=O)O3)CC2)c1
InChIInChI=1S/C20H29NO3/c1-20(2)14-18(24-19(20)22)9-12-21-10-7-15(8-11-21)16-5-4-6-17(13-16)23-3/h4-6,13,15,18H,7-12,14H2,1-3H3/t18-/m1/s1
InChIKeyPRBHXBVUJMIFEG-GOSISDBHSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one?
The IUPAC name of (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one (CID 154597521) is (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one?
The canonical SMILES for (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one is COc1cccc(C2CCN(CC[C@@H]3CC(C)(C)C(=O)O3)CC2)c1.
What is the InChIKey of (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one?
The InChIKey is PRBHXBVUJMIFEG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2)14-18(24-19(20)22)9-12-21-10-7-15(8-11-21)16-5-4-6-17(13-16)23-3/h4-6,13,15,18H,7-12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one?
(5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one has a molecular weight of 331.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 154597521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).