(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride

C14H18Cl2N2O3 — CID 120795911

IUPAC(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NC2COc3ccc(Cl)cc32)O1
InChIInChI=1S/C14H17ClN2O3.ClH/c15-8-1-3-12-10(5-8)11(7-19-12)17-14(18)13-4-2-9(6-16)20-13;/h1,3,5,9,11,13H,2,4,6-7,16H2,(H,17,18);1H/t9-,11?,13+;/m1./s1
InChIKeyAJSNMZITITWGSH-RYUXBENNSA-N
MW333.22 g/mol
LogP1.82
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120795911) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride
PubChem CID120795911
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NC2COc3ccc(Cl)cc32)O1
InChIInChI=1S/C14H17ClN2O3.ClH/c15-8-1-3-12-10(5-8)11(7-19-12)17-14(18)13-4-2-9(6-16)20-13;/h1,3,5,9,11,13H,2,4,6-7,16H2,(H,17,18);1H/t9-,11?,13+;/m1./s1
InChIKeyAJSNMZITITWGSH-RYUXBENNSA-N
XLogP1.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide
CID 120795912
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120798661
(2S,5R)-N-[1-amino-2-(3-chlorophenyl)-1-oxopropan-2-yl]-5-(aminomethyl)oxolane-2-carboxamide
CID 120795520
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(cyclopropylamino)phenyl]oxolane-2-carboxamide
CID 120798578
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120782540
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-dichlorophenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120790579
(2S,5R)-5-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120788549
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786579
(2S,5R)-5-(aminomethyl)-N-[2-(3-chlorophenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120794225

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride (CID 120795911) is (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NC2COc3ccc(Cl)cc32)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is AJSNMZITITWGSH-RYUXBENNSA-N. The full InChI is InChI=1S/C14H17ClN2O3.ClH/c15-8-1-3-12-10(5-8)11(7-19-12)17-14(18)13-4-2-9(6-16)20-13;/h1,3,5,9,11,13H,2,4,6-7,16H2,(H,17,18);1H/t9-,11?,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 333.22 g/mol, XLogP of 1.82, 3 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-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).