(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride

C14H19Cl2FN2O3 — CID 120794657

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCC(O)c2c(F)cccc2Cl)O1
InChIInChI=1S/C14H18ClFN2O3.ClH/c15-9-2-1-3-10(16)13(9)11(19)7-18-14(20)12-5-4-8(6-17)21-12;/h1-3,8,11-12,19H,4-7,17H2,(H,18,20);1H/t8-,11?,12+;/m1./s1
InChIKeyRQSLSBKBYHWNMI-KQBYVXMOSA-N
MW353.22 g/mol
LogP1.56
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120794657) has the molecular formula C14H19Cl2FN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120794657
Molecular FormulaC14H19Cl2FN2O3
Molecular Weight353.22 g/mol
Exact Mass352.08
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCC(O)c2c(F)cccc2Cl)O1
InChIInChI=1S/C14H18ClFN2O3.ClH/c15-9-2-1-3-10(16)13(9)11(19)7-18-14(20)12-5-4-8(6-17)21-12;/h1-3,8,11-12,19H,4-7,17H2,(H,18,20);1H/t8-,11?,12+;/m1./s1
InChIKeyRQSLSBKBYHWNMI-KQBYVXMOSA-N
XLogP1.56
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
(2S,5R)-5-(aminomethyl)-N-[2-(2,6-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787343
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide
CID 120793942
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-2-naphthalen-2-ylethyl)oxolane-2-carboxamide;hydrochloride
CID 120786041
(2S,5R)-5-(aminomethyl)-N-[2-(2,3-dichlorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120788603
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784268
(2S,5R)-5-(aminomethyl)-N-(2,3-diphenylpropyl)oxolane-2-carboxamide;hydrochloride
CID 120794963
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenoxy)propyl]oxolane-2-carboxamide
CID 120795026
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 111451652

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride (CID 120794657) is (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCC(O)c2c(F)cccc2Cl)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is RQSLSBKBYHWNMI-KQBYVXMOSA-N. The full InChI is InChI=1S/C14H18ClFN2O3.ClH/c15-9-2-1-3-10(16)13(9)11(19)7-18-14(20)12-5-4-8(6-17)21-12;/h1-3,8,11-12,19H,4-7,17H2,(H,18,20);1H/t8-,11?,12+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 353.22 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120794657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).