(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride

C13H18ClN3O4 — CID 120785869

IUPAC(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C13H17N3O4.ClH/c14-7-10-5-6-12(20-10)13(17)15-8-9-3-1-2-4-11(9)16(18)19;/h1-4,10,12H,5-8,14H2,(H,15,17);1H/t10-,12+;/m1./s1
InChIKeyHYMYHVSBDHAGDA-IYJPBCIQSA-N
MW315.76 g/mol
LogP1.14
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120785869) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120785869
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C13H17N3O4.ClH/c14-7-10-5-6-12(20-10)13(17)15-8-9-3-1-2-4-11(9)16(18)19;/h1-4,10,12H,5-8,14H2,(H,15,17);1H/t10-,12+;/m1./s1
InChIKeyHYMYHVSBDHAGDA-IYJPBCIQSA-N
XLogP1.14
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787403
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433
(2S,5R)-5-(aminomethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797326
(2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120797845
(2S,5R)-5-(aminomethyl)-N-[(2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120798390
(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
CID 120799112
(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120800723
N-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119280308
(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784571
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120785869) is (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCc2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is HYMYHVSBDHAGDA-IYJPBCIQSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c14-7-10-5-6-12(20-10)13(17)15-8-9-3-1-2-4-11(9)16(18)19;/h1-4,10,12H,5-8,14H2,(H,15,17);1H/t10-,12+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120785869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).