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

C14H20ClN3O4 — CID 120787403

IUPAC(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-16(14(18)13-7-6-11(8-15)21-13)9-10-4-2-3-5-12(10)17(19)20;/h2-5,11,13H,6-9,15H2,1H3;1H/t11-,13+;/m1./s1
InChIKeyFDIRKXDTXNQQOU-YLAFAASESA-N
MW329.78 g/mol
LogP1.48
Rot. Bonds5

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

(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120787403) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120787403
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-16(14(18)13-7-6-11(8-15)21-13)9-10-4-2-3-5-12(10)17(19)20;/h2-5,11,13H,6-9,15H2,1H3;1H/t11-,13+;/m1./s1
InChIKeyFDIRKXDTXNQQOU-YLAFAASESA-N
XLogP1.48
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.48
H-Bond Donors ≤ 51
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-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785869
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
CID 120794534
3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119723153
(2S,5R)-5-(aminomethyl)-N-methyl-N-(2-phenylpropyl)oxolane-2-carboxamide;hydrochloride
CID 120791903
9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985593
(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376999
N-[[2-(aminomethyl)phenyl]methyl]-N,5-dimethyloxolane-2-carboxamide
CID 81325003
(2S,5R)-5-(aminomethyl)-N-[(3-fluorophenyl)methyl]-N-methyloxolane-2-carboxamide
CID 120783700
3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
CID 120789646
(2S,5R)-5-(aminomethyl)-N-ethyl-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782647

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120787403) is (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride is CN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is FDIRKXDTXNQQOU-YLAFAASESA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-16(14(18)13-7-6-11(8-15)21-13)9-10-4-2-3-5-12(10)17(19)20;/h2-5,11,13H,6-9,15H2,1H3;1H/t11-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120787403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).