2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

C20H29NO3 — CID 111540560

IUPAC2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1(O)CCCCC1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C20H29NO3/c22-19(13-20(23)10-5-2-6-11-20)21-12-9-18(14-21)16-24-15-17-7-3-1-4-8-17/h1,3-4,7-8,18,23H,2,5-6,9-16H2
InChIKeyFJBBOLZOTHCUCU-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.14
Rot. Bonds6

About 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 111540560) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID111540560
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1(O)CCCCC1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C20H29NO3/c22-19(13-20(23)10-5-2-6-11-20)21-12-9-18(14-21)16-24-15-17-7-3-1-4-8-17/h1,3-4,7-8,18,23H,2,5-6,9-16H2
InChIKeyFJBBOLZOTHCUCU-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
2-(1-hydroxycyclohexyl)-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 111446341
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 124699470
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119336604
1-[3-(phenylmethoxymethyl)piperidin-1-yl]-2-propylpentan-1-one
CID 90505130
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone
CID 119336588
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119336587

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (CID 111540560) is 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is O=C(CC1(O)CCCCC1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FJBBOLZOTHCUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c22-19(13-20(23)10-5-2-6-11-20)21-12-9-18(14-21)16-24-15-17-7-3-1-4-8-17/h1,3-4,7-8,18,23H,2,5-6,9-16H2.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 111540560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).