methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate

C40H56N2O10 — CID 158492061

IUPACmethyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)OC(C)(C)C)C2CCC(=O)CC2)c1.COC(=O)c1cccc(CN(C(=O)OC(C)(C)C)C2CCC(O)CC2)c1
InChIInChI=1S/C20H29NO5.C20H27NO5/c2*1-20(2,3)26-19(24)21(16-8-10-17(22)11-9-16)13-14-6-5-7-15(12-14)18(23)25-4/h5-7,12,16-17,22H,8-11,13H2,1-4H3;5-7,12,16H,8-11,13H2,1-4H3
InChIKeyHIUYOUGFJGHRLI-UHFFFAOYSA-N
MW724.89 g/mol
LogP7.24
Rot. Bonds8

About methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate

methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate (PubChem CID 158492061) has the molecular formula C40H56N2O10 and a molecular weight of 724.89 g/mol. Its IUPAC name is methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
PubChem CID158492061
Molecular FormulaC40H56N2O10
Molecular Weight724.89 g/mol
Exact Mass724.39
IUPAC Namemethyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C(=O)OC(C)(C)C)C2CCC(=O)CC2)c1.COC(=O)c1cccc(CN(C(=O)OC(C)(C)C)C2CCC(O)CC2)c1
InChIInChI=1S/C20H29NO5.C20H27NO5/c2*1-20(2,3)26-19(24)21(16-8-10-17(22)11-9-16)13-14-6-5-7-15(12-14)18(23)25-4/h5-7,12,16-17,22H,8-11,13H2,1-4H3;5-7,12,16H,8-11,13H2,1-4H3
InChIKeyHIUYOUGFJGHRLI-UHFFFAOYSA-N
XLogP7.24
TPSA148.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-enyl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate
CID 122641114
2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 122649911
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
methyl 3-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)anilino]methyl]benzoate
CID 54021429
methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783
tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 58276376
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 130187796
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 69079007
methyl 3-[[ethyl(piperidin-3-yl)amino]methyl]benzoate
CID 63636262

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate (CID 158492061) is methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate is COC(=O)c1cccc(CN(C(=O)OC(C)(C)C)C2CCC(=O)CC2)c1.COC(=O)c1cccc(CN(C(=O)OC(C)(C)C)C2CCC(O)CC2)c1.
What is the InChIKey of methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate?
The InChIKey is HIUYOUGFJGHRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5.C20H27NO5/c2*1-20(2,3)26-19(24)21(16-8-10-17(22)11-9-16)13-14-6-5-7-15(12-14)18(23)25-4/h5-7,12,16-17,22H,8-11,13H2,1-4H3;5-7,12,16H,8-11,13H2,1-4H3.
What are the key properties of methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate?
methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate has a molecular weight of 724.89 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate is sourced from PubChem (CID 158492061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).