(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride

C14H19BrClFN2O2 — CID 120789465

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCc2cc(Br)ccc2F)O1
InChIInChI=1S/C14H18BrFN2O2.ClH/c15-10-1-3-12(16)9(7-10)5-6-18-14(19)13-4-2-11(8-17)20-13;/h1,3,7,11,13H,2,4-6,8,17H2,(H,18,19);1H/t11-,13+;/m1./s1
InChIKeyWSAAJVOGFXAQAW-YLAFAASESA-N
MW381.67 g/mol
LogP2.17
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120789465) has the molecular formula C14H19BrClFN2O2 and a molecular weight of 381.67 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120789465
Molecular FormulaC14H19BrClFN2O2
Molecular Weight381.67 g/mol
Exact Mass380.03
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCc2cc(Br)ccc2F)O1
InChIInChI=1S/C14H18BrFN2O2.ClH/c15-10-1-3-12(16)9(7-10)5-6-18-14(19)13-4-2-11(8-17)20-13;/h1,3,7,11,13H,2,4-6,8,17H2,(H,18,19);1H/t11-,13+;/m1./s1
InChIKeyWSAAJVOGFXAQAW-YLAFAASESA-N
XLogP2.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.67
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784268
(2S,5R)-5-(aminomethyl)-N-[2-(2,6-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787343
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120790695
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789131
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide
CID 120784458
(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
CID 120790961
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
(2S,5R)-5-(aminomethyl)-N-[2-(2,3-dichlorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120788603
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide
CID 80980336

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride (CID 120789465) is (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCCc2cc(Br)ccc2F)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is WSAAJVOGFXAQAW-YLAFAASESA-N. The full InChI is InChI=1S/C14H18BrFN2O2.ClH/c15-10-1-3-12(16)9(7-10)5-6-18-14(19)13-4-2-11(8-17)20-13;/h1,3,7,11,13H,2,4-6,8,17H2,(H,18,19);1H/t11-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 381.67 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120789465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).