cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate

C19H26N2O7 — CID 97324780

IUPACcis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)C1
InChIInChI=1S/C19H26N2O7/c1-25-14-8-12(9-15(26-2)17(14)28-10-16(20)22)18(23)21-13-6-4-5-11(7-13)19(24)27-3/h8-9,11,13H,4-7,10H2,1-3H3,(H2,20,22)(H,21,23)/t11-,13+/m1/s1
InChIKeyQLRUNCYPQRTDRY-YPMHNXCESA-N
MW394.42 g/mol
LogP1.03
Rot. Bonds8

About cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate

cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 97324780) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate
PubChem CID97324780
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Namecis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)C1
InChIInChI=1S/C19H26N2O7/c1-25-14-8-12(9-15(26-2)17(14)28-10-16(20)22)18(23)21-13-6-4-5-11(7-13)19(24)27-3/h8-9,11,13H,4-7,10H2,1-3H3,(H2,20,22)(H,21,23)/t11-,13+/m1/s1
InChIKeyQLRUNCYPQRTDRY-YPMHNXCESA-N
XLogP1.03
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate
CID 75429682
trans-methyl (1R,3R)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate
CID 97324779
N-[2-(aminomethyl)cyclohexyl]-4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzamide
CID 119609355
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120601789
N-(4-aminocyclohexyl)-4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzamide;hydrochloride
CID 119477661
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
3,4,5-trimethoxy-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 7120710
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
CID 156759054
4-(2-amino-2-oxoethoxy)-3-methoxy-N-piperidin-3-ylbenzamide
CID 119425018
N-(2-adamantyl)-4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzamide
CID 18138322
methyl 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538680
N-[2-(aminomethyl)cyclopentyl]-4-(2-amino-2-oxoethoxy)-3-methoxybenzamide;hydrochloride
CID 119601304

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate (CID 97324780) is cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H](NC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is QLRUNCYPQRTDRY-YPMHNXCESA-N. The full InChI is InChI=1S/C19H26N2O7/c1-25-14-8-12(9-15(26-2)17(14)28-10-16(20)22)18(23)21-13-6-4-5-11(7-13)19(24)27-3/h8-9,11,13H,4-7,10H2,1-3H3,(H2,20,22)(H,21,23)/t11-,13+/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate?
cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97324780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).