(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol

C13H26NO3+ — CID 42584478

IUPAC(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol
SMILESC[C@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCOCC1
InChIInChI=1S/C13H25NO3/c1-11-3-2-4-13(11)17-10-12(15)9-14-5-7-16-8-6-14/h11-13,15H,2-10H2,1H3/p+1/t11-,12-,13-/m0/s1
InChIKeyPTNLBEFQQFGPBE-AVGNSLFASA-O
MW244.35 g/mol
LogP-0.53
Rot. Bonds5

About (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol

(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol (PubChem CID 42584478) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol
PubChem CID42584478
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Name(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol
SMILESC[C@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCOCC1
InChIInChI=1S/C13H25NO3/c1-11-3-2-4-13(11)17-10-12(15)9-14-5-7-16-8-6-14/h11-13,15H,2-10H2,1H3/p+1/t11-,12-,13-/m0/s1
InChIKeyPTNLBEFQQFGPBE-AVGNSLFASA-O
XLogP-0.53
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol (CID 42584478) is (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol is C[C@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCOCC1.
What is the InChIKey of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol?
The InChIKey is PTNLBEFQQFGPBE-AVGNSLFASA-O. The full InChI is InChI=1S/C13H25NO3/c1-11-3-2-4-13(11)17-10-12(15)9-14-5-7-16-8-6-14/h11-13,15H,2-10H2,1H3/p+1/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol?
(2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol has a molecular weight of 244.35 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2S)-2-methylcyclopentyl]oxy-3-morpholin-4-ium-4-ylpropan-2-ol is sourced from PubChem (CID 42584478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).