trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C20H33N3O2 — CID 95976493

IUPACtrans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@@H](C(=O)NC2CCN(CC(=O)NC3CC3)CC2)C1(C)C
InChIInChI=1S/C20H33N3O2/c1-13(2)11-16-18(20(16,3)4)19(25)22-15-7-9-23(10-8-15)12-17(24)21-14-5-6-14/h11,14-16,18H,5-10,12H2,1-4H3,(H,21,24)(H,22,25)/t16-,18-/m0/s1
InChIKeyUWMDJLIEWUZKQK-WMZOPIPTSA-N
MW347.50 g/mol
LogP2.08
Rot. Bonds6

About trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 95976493) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID95976493
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nametrans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@H]1[C@@H](C(=O)NC2CCN(CC(=O)NC3CC3)CC2)C1(C)C
InChIInChI=1S/C20H33N3O2/c1-13(2)11-16-18(20(16,3)4)19(25)22-15-7-9-23(10-8-15)12-17(24)21-14-5-6-14/h11,14-16,18H,5-10,12H2,1-4H3,(H,21,24)(H,22,25)/t16-,18-/m0/s1
InChIKeyUWMDJLIEWUZKQK-WMZOPIPTSA-N
XLogP2.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-N-phenylpiperidine-1-carboxamide
CID 51909631
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 111433877
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(3R)-6-oxopiperidin-3-yl]cyclopropane-1-carboxamide
CID 95689859
2-(4-hydroxy-4-methylazepan-1-yl)-N-(4-methylcyclohexyl)acetamide
CID 107407896
N-cyclopropyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78962419
1-[2-(cyclopropylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 39246836
N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2-methylsulfanylpropanamide
CID 47057659
N-cyclopropyl-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 78822225
2-(4-methylpiperidin-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 157336758
N-cyclopropyl-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114502743
N-cyclopropyl-2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetamide
CID 103728808
N-(1-acetylpiperidin-4-yl)-2-(4-methoxypiperidin-1-yl)acetamide
CID 78847459

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 95976493) is trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@@H](C(=O)NC2CCN(CC(=O)NC3CC3)CC2)C1(C)C.
What is the InChIKey of trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is UWMDJLIEWUZKQK-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-13(2)11-16-18(20(16,3)4)19(25)22-15-7-9-23(10-8-15)12-17(24)21-14-5-6-14/h11,14-16,18H,5-10,12H2,1-4H3,(H,21,24)(H,22,25)/t16-,18-/m0/s1.
What are the key properties of trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 347.50 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-N-[1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95976493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).