methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride

C18H24ClNO6 — CID 2947006

IUPACmethyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)o2)C(C)(C)C)o1.Cl
InChIInChI=1S/C18H23NO6.ClH/c1-18(2,3)19(10-12-6-8-14(24-12)16(20)22-4)11-13-7-9-15(25-13)17(21)23-5;/h6-9H,10-11H2,1-5H3;1H
InChIKeyCCTCIDXKWCRNFG-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.67
Rot. Bonds6

About methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride

methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride (PubChem CID 2947006) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride
PubChem CID2947006
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Namemethyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)o2)C(C)(C)C)o1.Cl
InChIInChI=1S/C18H23NO6.ClH/c1-18(2,3)19(10-12-6-8-14(24-12)16(20)22-4)11-13-7-9-15(25-13)17(21)23-5;/h6-9H,10-11H2,1-5H3;1H
InChIKeyCCTCIDXKWCRNFG-UHFFFAOYSA-N
XLogP3.67
TPSA82.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride (CID 2947006) is methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride is COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)o2)C(C)(C)C)o1.Cl.
What is the InChIKey of methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride?
The InChIKey is CCTCIDXKWCRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6.ClH/c1-18(2,3)19(10-12-6-8-14(24-12)16(20)22-4)11-13-7-9-15(25-13)17(21)23-5;/h6-9H,10-11H2,1-5H3;1H.
What are the key properties of methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride?
methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride has a molecular weight of 385.84 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[tert-butyl-[(5-methoxycarbonylfuran-2-yl)methyl]amino]methyl]furan-2-carboxylate;hydrochloride is sourced from PubChem (CID 2947006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).