3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

C16H31N3O2 — CID 124696004

IUPAC3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)CC(C)(C)N)C[C@H](C)O1
InChIInChI=1S/C16H31N3O2/c1-12-9-18(10-13(2)21-12)11-14-6-5-7-19(14)15(20)8-16(3,4)17/h12-14H,5-11,17H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyBVKZQLSZIUNXBR-MJBXVCDLSA-N
MW297.44 g/mol
LogP1.21
Rot. Bonds4

About 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 124696004) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID124696004
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)CC(C)(C)N)C[C@H](C)O1
InChIInChI=1S/C16H31N3O2/c1-12-9-18(10-13(2)21-12)11-14-6-5-7-19(14)15(20)8-16(3,4)17/h12-14H,5-11,17H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyBVKZQLSZIUNXBR-MJBXVCDLSA-N
XLogP1.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-amino-1-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692187
3-amino-1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124692182
1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124689756
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 107217823
1-[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94799202
(2R)-N-cyclohexyl-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidine-1-carboxamide
CID 100854288
3-amino-1-(2,6-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 64684519
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 98775921
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 95378374

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 124696004) is 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is C[C@@H]1CN(C[C@@H]2CCCN2C(=O)CC(C)(C)N)C[C@H](C)O1.
What is the InChIKey of 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is BVKZQLSZIUNXBR-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12-9-18(10-13(2)21-12)11-14-6-5-7-19(14)15(20)8-16(3,4)17/h12-14H,5-11,17H2,1-4H3/t12-,13+,14-/m0/s1.
What are the key properties of 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 297.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 124696004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).