[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone

C13H25N3O2 — CID 114084952

IUPAC[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone
SMILESC[C@@H]1CNC[C@H]1C(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C13H25N3O2/c1-9-5-14-6-12(9)13(18)16-8-11(17)4-10(16)7-15(2)3/h9-12,14,17H,4-8H2,1-3H3/t9-,10?,11?,12-/m1/s1
InChIKeyFQHMGLFIAPLVDM-HBIQZDMRSA-N
MW255.36 g/mol
LogP-0.63
Rot. Bonds3

About [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone

[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone (PubChem CID 114084952) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone
PubChem CID114084952
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone
SMILESC[C@@H]1CNC[C@H]1C(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C13H25N3O2/c1-9-5-14-6-12(9)13(18)16-8-11(17)4-10(16)7-15(2)3/h9-12,14,17H,4-8H2,1-3H3/t9-,10?,11?,12-/m1/s1
InChIKeyFQHMGLFIAPLVDM-HBIQZDMRSA-N
XLogP-0.63
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone (CID 114084952) is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone is C[C@@H]1CNC[C@H]1C(=O)N1CC(O)CC1CN(C)C.
What is the InChIKey of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone?
The InChIKey is FQHMGLFIAPLVDM-HBIQZDMRSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-9-5-14-6-12(9)13(18)16-8-11(17)4-10(16)7-15(2)3/h9-12,14,17H,4-8H2,1-3H3/t9-,10?,11?,12-/m1/s1.
What are the key properties of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone?
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone has a molecular weight of 255.36 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-[(3S,4S)-4-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 114084952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).