(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride

C16H21ClF2N2O5 — CID 120794725

IUPAC(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride
SMILESCN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C16H20F2N2O5.ClH/c1-20(15(21)11-3-2-10(6-19)24-11)7-9-4-13-14(23-8-22-13)5-12(9)25-16(17)18;/h4-5,10-11,16H,2-3,6-8,19H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyFVZAFHHRQQSQGA-DHXVBOOMSA-N
MW394.80 g/mol
LogP1.90
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride (PubChem CID 120794725) has the molecular formula C16H21ClF2N2O5 and a molecular weight of 394.80 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride
PubChem CID120794725
Molecular FormulaC16H21ClF2N2O5
Molecular Weight394.80 g/mol
Exact Mass394.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride
SMILESCN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C16H20F2N2O5.ClH/c1-20(15(21)11-3-2-10(6-19)24-11)7-9-4-13-14(23-8-22-13)5-12(9)25-16(17)18;/h4-5,10-11,16H,2-3,6-8,19H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyFVZAFHHRQQSQGA-DHXVBOOMSA-N
XLogP1.90
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119333711
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 119333712
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119333699
3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
CID 119333708
4-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119333735
2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
CID 119801304
(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 119333716
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
CID 119138110
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120796619
4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
CID 119138111
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120786862
(2S,5R)-5-(aminomethyl)-N-[(3-fluorophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 120783700

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride (CID 120794725) is (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride is CN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride?
The InChIKey is FVZAFHHRQQSQGA-DHXVBOOMSA-N. The full InChI is InChI=1S/C16H20F2N2O5.ClH/c1-20(15(21)11-3-2-10(6-19)24-11)7-9-4-13-14(23-8-22-13)5-12(9)25-16(17)18;/h4-5,10-11,16H,2-3,6-8,19H2,1H3;1H/t10-,11+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride has a molecular weight of 394.80 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120794725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).