1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

C21H30N2O3 — CID 91921221

IUPAC1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(C(=O)c3cc(C)cc(C)c3)C[C@H]2CO)CC1
InChIInChI=1S/C21H30N2O3/c1-14-8-15(2)10-18(9-14)21(26)23-11-19(13-24)20(12-23)17-4-6-22(7-5-17)16(3)25/h8-10,17,19-20,24H,4-7,11-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyIKXMLAWGHBIESY-PMACEKPBSA-N
MW358.48 g/mol
LogP2.24
Rot. Bonds3

About 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921221) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91921221
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(C(=O)c3cc(C)cc(C)c3)C[C@H]2CO)CC1
InChIInChI=1S/C21H30N2O3/c1-14-8-15(2)10-18(9-14)21(26)23-11-19(13-24)20(12-23)17-4-6-22(7-5-17)16(3)25/h8-10,17,19-20,24H,4-7,11-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyIKXMLAWGHBIESY-PMACEKPBSA-N
XLogP2.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921221) is 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC([C@@H]2CN(C(=O)c3cc(C)cc(C)c3)C[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is IKXMLAWGHBIESY-PMACEKPBSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-8-15(2)10-18(9-14)21(26)23-11-19(13-24)20(12-23)17-4-6-22(7-5-17)16(3)25/h8-10,17,19-20,24H,4-7,11-13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 358.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).