methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate

C16H23ClN4O5 — CID 86648668

IUPACmethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate
SMILESCCO[C@@H]1CN(C(=O)C(=O)OC)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C16H23ClN4O5/c1-4-9-12(17)20-13(18-9)14(22)19-10-6-7-21(8-11(10)26-5-2)15(23)16(24)25-3/h10-11H,4-8H2,1-3H3,(H,18,20)(H,19,22)/t10-,11+/m0/s1
InChIKeyWEXMGWZRCYKOAM-WDEREUQCSA-N
MW386.84 g/mol
LogP0.53
Rot. Bonds5

About methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate

methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate (PubChem CID 86648668) has the molecular formula C16H23ClN4O5 and a molecular weight of 386.84 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate
PubChem CID86648668
Molecular FormulaC16H23ClN4O5
Molecular Weight386.84 g/mol
Exact Mass386.14
IUPAC Namemethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate
SMILESCCO[C@@H]1CN(C(=O)C(=O)OC)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C16H23ClN4O5/c1-4-9-12(17)20-13(18-9)14(22)19-10-6-7-21(8-11(10)26-5-2)15(23)16(24)25-3/h10-11H,4-8H2,1-3H3,(H,18,20)(H,19,22)/t10-,11+/m0/s1
InChIKeyWEXMGWZRCYKOAM-WDEREUQCSA-N
XLogP0.53
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate with MolForge

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Related Compounds

4-chloro-N-[(3S,4R)-3-ethoxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide
CID 59615478
4-chloro-N-[(3S)-3-ethoxy-1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]-5-ethyl-1H-imidazole-2-carboxamide
CID 143829169
(E)-4-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 150441116
ethyl (E)-4-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutoxy)piperidin-1-yl]-4-oxobut-2-enoate
CID 140558082
ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 135283720
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid
CID 140558097
N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 143829236
ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate
CID 87445741
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate
CID 86648839
N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 135283672
4-chloro-5-ethyl-N-[(3R,4S)-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide;hydrochloride
CID 86648695
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoroethoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 75581672

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate (CID 86648668) is methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate is CCO[C@@H]1CN(C(=O)C(=O)OC)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1.
What is the InChIKey of methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate?
The InChIKey is WEXMGWZRCYKOAM-WDEREUQCSA-N. The full InChI is InChI=1S/C16H23ClN4O5/c1-4-9-12(17)20-13(18-9)14(22)19-10-6-7-21(8-11(10)26-5-2)15(23)16(24)25-3/h10-11H,4-8H2,1-3H3,(H,18,20)(H,19,22)/t10-,11+/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate?
methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate has a molecular weight of 386.84 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 86648668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).