cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate

C18H30N2O3 — CID 124856389

IUPACcis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
InChIInChI=1S/C18H30N2O3/c1-3-23-18(22)14-6-4-5-7-16(14)19-8-10-20(11-9-19)17(21)15-12-13(15)2/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16+/m1/s1
InChIKeyKGIKFIAEAZCNQC-FPCVCCKLSA-N
MW322.45 g/mol
LogP1.91
Rot. Bonds4

About cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate

cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate (PubChem CID 124856389) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate
PubChem CID124856389
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Namecis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
InChIInChI=1S/C18H30N2O3/c1-3-23-18(22)14-6-4-5-7-16(14)19-8-10-20(11-9-19)17(21)15-12-13(15)2/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16+/m1/s1
InChIKeyKGIKFIAEAZCNQC-FPCVCCKLSA-N
XLogP1.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
ethyl 2-morpholin-4-ylcyclopentane-1-carboxylate
CID 156806223
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate
CID 97254926
pyrrolidin-1-yl-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]methanone
CID 125474044
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919
trans-ethyl (1S,2S)-2-(4-methyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 68977191
methyl 2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 14350171
2-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 54918475
ethyl (2R,3S)-1,2-dimethylpiperidine-3-carboxylate
CID 124638219
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate (CID 124856389) is cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is KGIKFIAEAZCNQC-FPCVCCKLSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-3-23-18(22)14-6-4-5-7-16(14)19-8-10-20(11-9-19)17(21)15-12-13(15)2/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 124856389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).