methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

C18H32N2O5 — CID 118704818

IUPACmethyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(C=O)CC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(23)19(4)10-11-20(12-16(22)24-5)15-8-6-14(13-21)7-9-15/h13-15H,6-12H2,1-5H3
InChIKeyHNEXJPKOTUEASQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.09
Rot. Bonds7

About methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (PubChem CID 118704818) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
PubChem CID118704818
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Namemethyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(C=O)CC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(23)19(4)10-11-20(12-16(22)24-5)15-8-6-14(13-21)7-9-15/h13-15H,6-12H2,1-5H3
InChIKeyHNEXJPKOTUEASQ-UHFFFAOYSA-N
XLogP2.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The IUPAC name of methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (CID 118704818) is methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The canonical SMILES for methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is COC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(C=O)CC1.
What is the InChIKey of methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
The InChIKey is HNEXJPKOTUEASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-18(2,3)25-17(23)19(4)10-11-20(12-16(22)24-5)15-8-6-14(13-21)7-9-15/h13-15H,6-12H2,1-5H3.
What are the key properties of methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?
methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate has a molecular weight of 356.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 118704818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).