2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C18H33N3O3 — CID 126806340

IUPAC2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)[C@@H](CO)NCC(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2,3)15(13-22)19-12-16(23)20-10-6-14(7-11-20)17(24)21-8-4-5-9-21/h14-15,19,22H,4-13H2,1-3H3/t15-/m1/s1
InChIKeyPMFKCQNUZHLMEJ-OAHLLOKOSA-N
MW339.48 g/mol
LogP0.84
Rot. Bonds5

About 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 126806340) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID126806340
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)[C@@H](CO)NCC(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2,3)15(13-22)19-12-16(23)20-10-6-14(7-11-20)17(24)21-8-4-5-9-21/h14-15,19,22H,4-13H2,1-3H3/t15-/m1/s1
InChIKeyPMFKCQNUZHLMEJ-OAHLLOKOSA-N
XLogP0.84
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(1-methoxypropan-2-ylamino)ethanone
CID 126807670
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
CID 115626974
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
4-tert-butyl-N-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]benzamide
CID 36802749
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
CID 52908095
2,2-dimethyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 44616106
2,2-dimethyl-1-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55376220
3,3-dimethyl-1-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 42881246
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
2-(3-methylbutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43086362
2-[(3-ethyl-1-hydroxypentan-3-yl)amino]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 154756020
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-cyclohexylethanone
CID 134029886

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (CID 126806340) is 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is CC(C)(C)[C@@H](CO)NCC(=O)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is PMFKCQNUZHLMEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-18(2,3)15(13-22)19-12-16(23)20-10-6-14(7-11-20)17(24)21-8-4-5-9-21/h14-15,19,22H,4-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 339.48 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 126806340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).