1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide

C12H21N3O2 — CID 124589640

IUPAC1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(C(=O)N2C[C@@H](C)N[C@@H](C)C2)CC1
InChIInChI=1S/C12H21N3O2/c1-8-6-15(7-9(2)14-8)11(17)12(4-5-12)10(16)13-3/h8-9,14H,4-7H2,1-3H3,(H,13,16)/t8-,9+
InChIKeyBQSKLWOKGLIDEY-DTORHVGOSA-N
MW239.32 g/mol
LogP-0.28
Rot. Bonds2

About 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide

1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 124589640) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
PubChem CID124589640
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(C(=O)N2C[C@@H](C)N[C@@H](C)C2)CC1
InChIInChI=1S/C12H21N3O2/c1-8-6-15(7-9(2)14-8)11(17)12(4-5-12)10(16)13-3/h8-9,14H,4-7H2,1-3H3,(H,13,16)/t8-,9+
InChIKeyBQSKLWOKGLIDEY-DTORHVGOSA-N
XLogP-0.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)azetidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
CID 154805354
(3,5-dimethyl-1-adamantyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564263
1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 120750065
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054
(3aS,6aR)-2-[1-(methylcarbamoyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683237
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 124589951
2-(3,5-dimethylpiperazin-1-yl)-N-methylacetamide
CID 63872002
(2,2-dimethylcyclopropyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 104872314
1-(3,5-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119564190
[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589977
1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
CID 138049102
1-(2-ethyl-3-oxo-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl)-N-methylcyclobutane-1-carboxamide
CID 138015872

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide (CID 124589640) is 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide is CNC(=O)C1(C(=O)N2C[C@@H](C)N[C@@H](C)C2)CC1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is BQSKLWOKGLIDEY-DTORHVGOSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8-6-15(7-9(2)14-8)11(17)12(4-5-12)10(16)13-3/h8-9,14H,4-7H2,1-3H3,(H,13,16)/t8-,9+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 239.32 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 124589640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).