(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide

C13H17N3O4 — CID 120782704

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C13H17N3O4/c1-8-2-3-9(16(18)19)6-11(8)15-13(17)12-5-4-10(7-14)20-12/h2-3,6,10,12H,4-5,7,14H2,1H3,(H,15,17)/t10-,12+/m1/s1
InChIKeyXUUDNWGTRLMEDT-PWSUYJOCSA-N
MW279.30 g/mol
LogP1.35
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide (PubChem CID 120782704) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide
PubChem CID120782704
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C13H17N3O4/c1-8-2-3-9(16(18)19)6-11(8)15-13(17)12-5-4-10(7-14)20-12/h2-3,6,10,12H,4-5,7,14H2,1H3,(H,15,17)/t10-,12+/m1/s1
InChIKeyXUUDNWGTRLMEDT-PWSUYJOCSA-N
XLogP1.35
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.35
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

1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
(2S,5R)-5-(aminomethyl)-N-[5-(dimethylcarbamoyl)-2-methylphenyl]oxolane-2-carboxamide
CID 120787020
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944727
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide (CID 120782704) is (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide?
The InChIKey is XUUDNWGTRLMEDT-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-2-3-9(16(18)19)6-11(8)15-13(17)12-5-4-10(7-14)20-12/h2-3,6,10,12H,4-5,7,14H2,1H3,(H,15,17)/t10-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.35, 4 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-methyl-5-nitrophenyl)oxolane-2-carboxamide is sourced from PubChem (CID 120782704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).