[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H18Cl2N2O4 — CID 9454652

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C13H18Cl2N2O4/c1-12(7-13(12,14)15)11(20)21-6-9(18)17-4-2-8(3-5-17)10(16)19/h8H,2-7H2,1H3,(H2,16,19)/t12-/m0/s1
InChIKeyNJXHSJPQNPCGEL-LBPRGKRZSA-N
MW337.20 g/mol
LogP0.84
Rot. Bonds4

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454652) has the molecular formula C13H18Cl2N2O4 and a molecular weight of 337.20 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454652
Molecular FormulaC13H18Cl2N2O4
Molecular Weight337.20 g/mol
Exact Mass336.06
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)CC1(Cl)Cl
InChIInChI=1S/C13H18Cl2N2O4/c1-12(7-13(12,14)15)11(20)21-6-9(18)17-4-2-8(3-5-17)10(16)19/h8H,2-7H2,1H3,(H2,16,19)/t12-/m0/s1
InChIKeyNJXHSJPQNPCGEL-LBPRGKRZSA-N
XLogP0.84
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319161
1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidine-4-carboxamide
CID 30534375
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634951
[2-(methylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319053
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861804
1-(1-aminocyclopropanecarbonyl)piperidine-4-carboxamide
CID 65466552
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8012097
1-(3-amino-3-methylbutanoyl)piperidine-4-carboxamide
CID 64683539
1-(5-hydroxypentanoyl)piperidine-4-carboxamide
CID 79199439
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073
4-(4-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 2826389
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319097

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454652) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)CC1(Cl)Cl.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is NJXHSJPQNPCGEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18Cl2N2O4/c1-12(7-13(12,14)15)11(20)21-6-9(18)17-4-2-8(3-5-17)10(16)19/h8H,2-7H2,1H3,(H2,16,19)/t12-/m0/s1.
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 337.20 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).