(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol

C12H26N2O3 — CID 66837371

IUPAC(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol
SMILESCOC(O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1C
InChIInChI=1S/C12H26N2O3/c1-8(2)10(13-12(16)17-4)11(15)14-7-5-6-9(14)3/h8-13,15-16H,5-7H2,1-4H3/t9-,10+,11?,12?/m1/s1
InChIKeyNYWMCELYKQOYFX-QKEWWQLBSA-N
MW246.35 g/mol
LogP0.33
Rot. Bonds6

About (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol

(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol (PubChem CID 66837371) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol
PubChem CID66837371
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Name(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol
SMILESCOC(O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1C
InChIInChI=1S/C12H26N2O3/c1-8(2)10(13-12(16)17-4)11(15)14-7-5-6-9(14)3/h8-13,15-16H,5-7H2,1-4H3/t9-,10+,11?,12?/m1/s1
InChIKeyNYWMCELYKQOYFX-QKEWWQLBSA-N
XLogP0.33
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol?
The IUPAC name of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol (CID 66837371) is (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol.
What is the SMILES notation for (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol?
The canonical SMILES for (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol is COC(O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1C.
What is the InChIKey of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol?
The InChIKey is NYWMCELYKQOYFX-QKEWWQLBSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-8(2)10(13-12(16)17-4)11(15)14-7-5-6-9(14)3/h8-13,15-16H,5-7H2,1-4H3/t9-,10+,11?,12?/m1/s1.
What are the key properties of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol?
(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol has a molecular weight of 246.35 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]butan-1-ol is sourced from PubChem (CID 66837371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).