(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride

C12H14ClF2IN2O2 — CID 120791203

IUPAC(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(F)c(I)c(F)c2)O1
InChIInChI=1S/C12H13F2IN2O2.ClH/c13-8-3-6(4-9(14)11(8)15)17-12(18)10-2-1-7(5-16)19-10;/h3-4,7,10H,1-2,5,16H2,(H,17,18);1H/t7-,10+;/m1./s1
InChIKeyHJSTVMLSXSNGKE-QJVKKXMWSA-N
MW418.61 g/mol
LogP2.44
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120791203) has the molecular formula C12H14ClF2IN2O2 and a molecular weight of 418.61 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120791203
Molecular FormulaC12H14ClF2IN2O2
Molecular Weight418.61 g/mol
Exact Mass417.98
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(F)c(I)c(F)c2)O1
InChIInChI=1S/C12H13F2IN2O2.ClH/c13-8-3-6(4-9(14)11(8)15)17-12(18)10-2-1-7(5-16)19-10;/h3-4,7,10H,1-2,5,16H2,(H,17,18);1H/t7-,10+;/m1./s1
InChIKeyHJSTVMLSXSNGKE-QJVKKXMWSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-(4-bromo-3-fluorophenyl)oxolane-2-carboxamide
CID 120785826
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
dimethyl 5-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 120782967
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-[(2-fluorophenyl)methoxy]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791011
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-(3,4,5-trimethoxyphenyl)oxolane-2-carboxamide
CID 120782760

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride (CID 120791203) is (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(F)c(I)c(F)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is HJSTVMLSXSNGKE-QJVKKXMWSA-N. The full InChI is InChI=1S/C12H13F2IN2O2.ClH/c13-8-3-6(4-9(14)11(8)15)17-12(18)10-2-1-7(5-16)19-10;/h3-4,7,10H,1-2,5,16H2,(H,17,18);1H/t7-,10+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 418.61 g/mol, XLogP of 2.44, 3 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-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).