(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

C11H25N3O3 — CID 66837370

IUPAC(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCOC(O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1N
InChIInChI=1S/C11H25N3O3/c1-7(2)9(13-11(16)17-3)10(15)14-6-4-5-8(14)12/h7-11,13,15-16H,4-6,12H2,1-3H3/t8-,9-,10?,11?/m0/s1
InChIKeyWDPLRWLQGXXVSY-SAAXCQNUSA-N
MW247.34 g/mol
LogP-0.78
Rot. Bonds6

About (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (PubChem CID 66837370) has the molecular formula C11H25N3O3 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
PubChem CID66837370
Molecular FormulaC11H25N3O3
Molecular Weight247.34 g/mol
Exact Mass247.19
IUPAC Name(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCOC(O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1N
InChIInChI=1S/C11H25N3O3/c1-7(2)9(13-11(16)17-3)10(15)14-6-4-5-8(14)12/h7-11,13,15-16H,4-6,12H2,1-3H3/t8-,9-,10?,11?/m0/s1
InChIKeyWDPLRWLQGXXVSY-SAAXCQNUSA-N
XLogP-0.78
TPSA90.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (CID 66837370) is (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is COC(O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1N.
What is the InChIKey of (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The InChIKey is WDPLRWLQGXXVSY-SAAXCQNUSA-N. The full InChI is InChI=1S/C11H25N3O3/c1-7(2)9(13-11(16)17-3)10(15)14-6-4-5-8(14)12/h7-11,13,15-16H,4-6,12H2,1-3H3/t8-,9-,10?,11?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
(2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol has a molecular weight of 247.34 g/mol, XLogP of -0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 66837370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).