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

C14H17ClN2O3 — CID 120795912

IUPAC(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NC2COc3ccc(Cl)cc32)O1
InChIInChI=1S/C14H17ClN2O3/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)/t9-,11?,13+/m1/s1
InChIKeyVTZBMWLBSGVJHM-XTLKWQJWSA-N
MW296.75 g/mol
LogP1.40
Rot. Bonds3

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

(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide (PubChem CID 120795912) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide
PubChem CID120795912
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NC2COc3ccc(Cl)cc32)O1
InChIInChI=1S/C14H17ClN2O3/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)/t9-,11?,13+/m1/s1
InChIKeyVTZBMWLBSGVJHM-XTLKWQJWSA-N
XLogP1.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.40
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;hydrochloride
CID 120795911
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(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-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120798661
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(cyclopropylamino)phenyl]oxolane-2-carboxamide
CID 120798578
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone
CID 116589208
1-[5-(aminomethyl)oxolan-2-yl]-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052402
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 120782541
(2S,5R)-5-(aminomethyl)-N-[(4-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120792654
(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

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?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide (CID 120795912) is (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide is 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?
The InChIKey is VTZBMWLBSGVJHM-XTLKWQJWSA-N. The full InChI is InChI=1S/C14H17ClN2O3/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)/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?
(2S,5R)-5-(aminomethyl)-N-(5-chloro-2,3-dihydro-1-benzofuran-3-yl)oxolane-2-carboxamide has a molecular weight of 296.75 g/mol, XLogP of 1.40, 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 is sourced from PubChem (CID 120795912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).