3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile

C18H24N2O3 — CID 129346535

IUPAC3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCOC[C@@H]1[C@H]1CCC[C@H]1O
InChIInChI=1S/C18H24N2O3/c1-22-18-6-5-13(10-19)9-14(18)11-20-7-8-23-12-16(20)15-3-2-4-17(15)21/h5-6,9,15-17,21H,2-4,7-8,11-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyCTDXYILJUSWHMA-BRWVUGGUSA-N
MW316.40 g/mol
LogP1.93
Rot. Bonds4

About 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile

3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile (PubChem CID 129346535) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
PubChem CID129346535
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCOC[C@@H]1[C@H]1CCC[C@H]1O
InChIInChI=1S/C18H24N2O3/c1-22-18-6-5-13(10-19)9-14(18)11-20-7-8-23-12-16(20)15-3-2-4-17(15)21/h5-6,9,15-17,21H,2-4,7-8,11-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyCTDXYILJUSWHMA-BRWVUGGUSA-N
XLogP1.93
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile with MolForge

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Related Compounds

3-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346536
3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483965
3-fluoro-4-[[(3R)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483966
2-[[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483866
4-[[(3R)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129482744
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
2-[4-[[3-(methoxymethyl)phenyl]methyl]morpholin-3-yl]cyclopentan-1-ol
CID 128982447
4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 100704961
2-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483436
2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]morpholin-3-yl]cyclopentan-1-ol
CID 167967294
4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 129480547
(2R,3S)-4-[(5-cyano-2-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 128987013

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile (CID 129346535) is 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCOC[C@@H]1[C@H]1CCC[C@H]1O.
What is the InChIKey of 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile?
The InChIKey is CTDXYILJUSWHMA-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-22-18-6-5-13(10-19)9-14(18)11-20-7-8-23-12-16(20)15-3-2-4-17(15)21/h5-6,9,15-17,21H,2-4,7-8,11-12H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile?
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile has a molecular weight of 316.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 129346535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).