(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride

C18H19ClF2N2O3 — CID 120796585

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccccc2Oc2cc(F)cc(F)c2)O1
InChIInChI=1S/C18H18F2N2O3.ClH/c19-11-7-12(20)9-14(8-11)25-16-4-2-1-3-15(16)22-18(23)17-6-5-13(10-21)24-17;/h1-4,7-9,13,17H,5-6,10,21H2,(H,22,23);1H/t13-,17+;/m1./s1
InChIKeyCYQVPIXCZBCTMF-YNDBEVAQSA-N
MW384.81 g/mol
LogP3.62
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120796585) has the molecular formula C18H19ClF2N2O3 and a molecular weight of 384.81 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120796585
Molecular FormulaC18H19ClF2N2O3
Molecular Weight384.81 g/mol
Exact Mass384.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccccc2Oc2cc(F)cc(F)c2)O1
InChIInChI=1S/C18H18F2N2O3.ClH/c19-11-7-12(20)9-14(8-11)25-16-4-2-1-3-15(16)22-18(23)17-6-5-13(10-21)24-17;/h1-4,7-9,13,17H,5-6,10,21H2,(H,22,23);1H/t13-,17+;/m1./s1
InChIKeyCYQVPIXCZBCTMF-YNDBEVAQSA-N
XLogP3.62
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120783599
(2S,5R)-5-(aminomethyl)-N-[2-(2-chlorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120784929
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]oxolane-2-carboxamide
CID 120785310
(2S,5R)-5-(aminomethyl)-N-(2-propoxyphenyl)oxolane-2-carboxamide
CID 120783910
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
(2S,5R)-5-(aminomethyl)-N-[2-(oxan-2-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 120789636
(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120789075
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(2-methoxy-4-methylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120789983
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120796585) is (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccccc2Oc2cc(F)cc(F)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is CYQVPIXCZBCTMF-YNDBEVAQSA-N. The full InChI is InChI=1S/C18H18F2N2O3.ClH/c19-11-7-12(20)9-14(8-11)25-16-4-2-1-3-15(16)22-18(23)17-6-5-13(10-21)24-17;/h1-4,7-9,13,17H,5-6,10,21H2,(H,22,23);1H/t13-,17+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 384.81 g/mol, XLogP of 3.62, 5 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-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120796585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).