1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

C19H27NO3 — CID 129480992

IUPAC1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C19H27NO3/c1-23-15-10-8-14(9-11-15)13-19(22)20-12-4-6-17(20)16-5-2-3-7-18(16)21/h8-11,16-18,21H,2-7,12-13H2,1H3/t16-,17+,18+/m0/s1
InChIKeyLNVRGLXGERVUTO-RCCFBDPRSA-N
MW317.43 g/mol
LogP2.78
Rot. Bonds4

About 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 129480992) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID129480992
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C19H27NO3/c1-23-15-10-8-14(9-11-15)13-19(22)20-12-4-6-17(20)16-5-2-3-7-18(16)21/h8-11,16-18,21H,2-7,12-13H2,1H3/t16-,17+,18+/m0/s1
InChIKeyLNVRGLXGERVUTO-RCCFBDPRSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 129486962
1-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 129480937
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
CID 79539770
2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346671
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79553643
1-[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 133143000

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 129480992) is 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is LNVRGLXGERVUTO-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H27NO3/c1-23-15-10-8-14(9-11-15)13-19(22)20-12-4-6-17(20)16-5-2-3-7-18(16)21/h8-11,16-18,21H,2-7,12-13H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 317.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 129480992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).