[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C19H25ClN2O6 — CID 7681472

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc(Cl)c1OC
InChIInChI=1S/C19H25ClN2O6/c1-11-6-4-5-7-14(11)21-19(25)22-16(23)10-28-18(24)12-8-13(20)17(27-3)15(9-12)26-2/h8-9,11,14H,4-7,10H2,1-3H3,(H2,21,22,23,25)/t11-,14+/m0/s1
InChIKeyVVFRCGQACDJXOD-SMDDNHRTSA-N
MW412.87 g/mol
LogP2.92
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681472) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681472
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc(Cl)c1OC
InChIInChI=1S/C19H25ClN2O6/c1-11-6-4-5-7-14(11)21-19(25)22-16(23)10-28-18(24)12-8-13(20)17(27-3)15(9-12)26-2/h8-9,11,14H,4-7,10H2,1-3H3,(H2,21,22,23,25)/t11-,14+/m0/s1
InChIKeyVVFRCGQACDJXOD-SMDDNHRTSA-N
XLogP2.92
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9126089
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067226
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013227
3-chloro-4,5-dimethoxy-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9403796
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362805
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611579
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711594
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663718
[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8952490
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 7681472) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc(Cl)c1OC.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is VVFRCGQACDJXOD-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-11-6-4-5-7-14(11)21-19(25)22-16(23)10-28-18(24)12-8-13(20)17(27-3)15(9-12)26-2/h8-9,11,14H,4-7,10H2,1-3H3,(H2,21,22,23,25)/t11-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 412.87 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).