(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride

C14H19ClF2N2O3 — CID 120795411

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(OCC(F)F)cc2)O1
InChIInChI=1S/C14H18F2N2O3.ClH/c15-13(16)8-20-10-3-1-9(2-4-10)18-14(19)12-6-5-11(7-17)21-12;/h1-4,11-13H,5-8,17H2,(H,18,19);1H/t11-,12+;/m1./s1
InChIKeyKVTOXECXBNLOMR-LYCTWNKOSA-N
MW336.77 g/mol
LogP2.20
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120795411) has the molecular formula C14H19ClF2N2O3 and a molecular weight of 336.77 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120795411
Molecular FormulaC14H19ClF2N2O3
Molecular Weight336.77 g/mol
Exact Mass336.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(OCC(F)F)cc2)O1
InChIInChI=1S/C14H18F2N2O3.ClH/c15-13(16)8-20-10-3-1-9(2-4-10)18-14(19)12-6-5-11(7-17)21-12;/h1-4,11-13H,5-8,17H2,(H,18,19);1H/t11-,12+;/m1./s1
InChIKeyKVTOXECXBNLOMR-LYCTWNKOSA-N
XLogP2.20
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788355
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
(2S,5R)-5-(aminomethyl)-N-[4-[(2-fluorophenyl)methoxy]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791011
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 120786454
(2S,5R)-5-(aminomethyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 120799964
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-(4-cyclohexyloxyphenyl)oxolane-2-carboxamide
CID 120793998
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120795411) is (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(OCC(F)F)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is KVTOXECXBNLOMR-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H18F2N2O3.ClH/c15-13(16)8-20-10-3-1-9(2-4-10)18-14(19)12-6-5-11(7-17)21-12;/h1-4,11-13H,5-8,17H2,(H,18,19);1H/t11-,12+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 336.77 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).