ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol

C21H46N2O4 — CID 142317610

IUPACethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol
SMILESCC.CCOC[C@@H](O)CC1CCCN1C.COCC(O)CC1CCN(C)C1
InChIInChI=1S/C10H21NO2.C9H19NO2.C2H6/c1-3-13-8-10(12)7-9-5-4-6-11(9)2;1-10-4-3-8(6-10)5-9(11)7-12-2;1-2/h9-10,12H,3-8H2,1-2H3;8-9,11H,3-7H2,1-2H3;1-2H3/t9?,10-;;/m0../s1
InChIKeyPZZIDQMFRJMEEQ-NYMKFKOJSA-N
MW390.61 g/mol
LogP2.23
Rot. Bonds9

About ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol

ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol (PubChem CID 142317610) has the molecular formula C21H46N2O4 and a molecular weight of 390.61 g/mol. Its IUPAC name is ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol.

Molecular Properties

Compound Nameethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol
PubChem CID142317610
Molecular FormulaC21H46N2O4
Molecular Weight390.61 g/mol
Exact Mass390.35
IUPAC Nameethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol
SMILESCC.CCOC[C@@H](O)CC1CCCN1C.COCC(O)CC1CCN(C)C1
InChIInChI=1S/C10H21NO2.C9H19NO2.C2H6/c1-3-13-8-10(12)7-9-5-4-6-11(9)2;1-10-4-3-8(6-10)5-9(11)7-12-2;1-2/h9-10,12H,3-8H2,1-2H3;8-9,11H,3-7H2,1-2H3;1-2H3/t9?,10-;;/m0../s1
InChIKeyPZZIDQMFRJMEEQ-NYMKFKOJSA-N
XLogP2.23
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol?
The IUPAC name of ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol (CID 142317610) is ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol.
What is the SMILES notation for ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol?
The canonical SMILES for ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol is CC.CCOC[C@@H](O)CC1CCCN1C.COCC(O)CC1CCN(C)C1.
What is the InChIKey of ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol?
The InChIKey is PZZIDQMFRJMEEQ-NYMKFKOJSA-N. The full InChI is InChI=1S/C10H21NO2.C9H19NO2.C2H6/c1-3-13-8-10(12)7-9-5-4-6-11(9)2;1-10-4-3-8(6-10)5-9(11)7-12-2;1-2/h9-10,12H,3-8H2,1-2H3;8-9,11H,3-7H2,1-2H3;1-2H3/t9?,10-;;/m0../s1.
What are the key properties of ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol?
ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol has a molecular weight of 390.61 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-1-ethoxy-3-(1-methylpyrrolidin-2-yl)propan-2-ol;1-methoxy-3-(1-methylpyrrolidin-3-yl)propan-2-ol is sourced from PubChem (CID 142317610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).