ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate

C21H36N2O5 — CID 67036333

IUPACethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H36N2O5/c1-5-27-18(24)14-15-10-12-23(13-11-15)19(25)16-8-6-7-9-17(16)22-20(26)28-21(2,3)4/h15-17H,5-14H2,1-4H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyNNGRSPNMAOVLHD-IAGOWNOFSA-N
MW396.53 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate

ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate (PubChem CID 67036333) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate
PubChem CID67036333
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Nameethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H36N2O5/c1-5-27-18(24)14-15-10-12-23(13-11-15)19(25)16-8-6-7-9-17(16)22-20(26)28-21(2,3)4/h15-17H,5-14H2,1-4H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyNNGRSPNMAOVLHD-IAGOWNOFSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
1-[1-[(1S,2S)-2-aminocyclohexanecarbonyl]piperidin-4-yl]-3-(3,5-dichlorophenyl)propan-2-one;3,5-dichloroaniline;ethyl 2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate;ethyl 2-piperidin-4-ylacetate;2-[1-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetic acid;trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 162070737
tert-butyl N-[2-(3-hydroxyazetidine-1-carbonyl)cyclooctyl]carbamate
CID 102559856
tert-butyl N-[(1R,2R)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclopentyl]carbamate
CID 99809956
tert-butyl N-[2-[4-(morpholin-4-ylcarbamoylamino)piperidine-1-carbonyl]cyclohexyl]carbamate
CID 70194445
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[(3R,4S)-1-(2-cyclopentylacetyl)-3-methylpiperidin-4-yl]carbamate
CID 95775102
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
(2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 140994864
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
methyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143987210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate (CID 67036333) is ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate?
The InChIKey is NNGRSPNMAOVLHD-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-5-27-18(24)14-15-10-12-23(13-11-15)19(25)16-8-6-7-9-17(16)22-20(26)28-21(2,3)4/h15-17H,5-14H2,1-4H3,(H,22,26)/t16-,17-/m1/s1.
What are the key properties of ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate?
ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate has a molecular weight of 396.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 67036333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).