4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile

C20H28N2O3 — CID 129480547

IUPAC4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCN1CCC[C@@H]1[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C20H28N2O3/c1-24-20-13-15(14-21)8-9-19(20)25-12-11-22-10-4-6-17(22)16-5-2-3-7-18(16)23/h8-9,13,16-18,23H,2-7,10-12H2,1H3/t16-,17+,18+/m0/s1
InChIKeyZPQKAIHIFMIOJY-RCCFBDPRSA-N
MW344.45 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile

4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile (PubChem CID 129480547) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile
PubChem CID129480547
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCN1CCC[C@@H]1[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C20H28N2O3/c1-24-20-13-15(14-21)8-9-19(20)25-12-11-22-10-4-6-17(22)16-5-2-3-7-18(16)23/h8-9,13,16-18,23H,2-7,10-12H2,1H3/t16-,17+,18+/m0/s1
InChIKeyZPQKAIHIFMIOJY-RCCFBDPRSA-N
XLogP2.96
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile with MolForge

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Related Compounds

4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448288
4-[2-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 136546599
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448281
4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
CID 91656529
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346535
3-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346536
(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
CID 11898939
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694
4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 56796156

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile (CID 129480547) is 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCN1CCC[C@@H]1[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The InChIKey is ZPQKAIHIFMIOJY-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-20-13-15(14-21)8-9-19(20)25-12-11-22-10-4-6-17(22)16-5-2-3-7-18(16)23/h8-9,13,16-18,23H,2-7,10-12H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile?
4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile has a molecular weight of 344.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 129480547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).