methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride

C18H25ClN2O3S — CID 119775532

IUPACmethyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2C3CCC(C3)C2N)c1.Cl
InChIInChI=1S/C18H24N2O3S.ClH/c1-23-15(21)10-24-9-11-3-2-4-14(7-11)20-18(22)16-12-5-6-13(8-12)17(16)19;/h2-4,7,12-13,16-17H,5-6,8-10,19H2,1H3,(H,20,22);1H
InChIKeyMIZXSWJJHODHIB-UHFFFAOYSA-N
MW384.93 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride

methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride (PubChem CID 119775532) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
PubChem CID119775532
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC Namemethyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCOC(=O)CSCc1cccc(NC(=O)C2C3CCC(C3)C2N)c1.Cl
InChIInChI=1S/C18H24N2O3S.ClH/c1-23-15(21)10-24-9-11-3-2-4-14(7-11)20-18(22)16-12-5-6-13(8-12)17(16)19;/h2-4,7,12-13,16-17H,5-6,8-10,19H2,1H3,(H,20,22);1H
InChIKeyMIZXSWJJHODHIB-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
CID 119775531
3-amino-N-[3-(methylsulfonylmethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119756848
3-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119722895
3-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119902582
3-amino-N-[3-(3,3,3-trifluoropropyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119819374
3-amino-N-[3-(2-methoxyethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119723456
3-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119899019
3-amino-N-[3-(methylcarbamoylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119702041
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
1-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 119853084
methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318862
3-amino-N-[3-(2-methylpropoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119714886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride (CID 119775532) is methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride is COC(=O)CSCc1cccc(NC(=O)C2C3CCC(C3)C2N)c1.Cl.
What is the InChIKey of methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
The InChIKey is MIZXSWJJHODHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.ClH/c1-23-15(21)10-24-9-11-3-2-4-14(7-11)20-18(22)16-12-5-6-13(8-12)17(16)19;/h2-4,7,12-13,16-17H,5-6,8-10,19H2,1H3,(H,20,22);1H.
What are the key properties of methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride?
methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride has a molecular weight of 384.93 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride is sourced from PubChem (CID 119775532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).