(2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide

C18H23N3O4 — CID 176654002

IUPAC(2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide
SMILESCO[C@@H](c1ccc[nH]1)[C@@H](C)C(=O)NCCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-12-6-4-7-14(16(12)21(23)24)9-11-20-18(22)13(2)17(25-3)15-8-5-10-19-15/h4-8,10,13,17,19H,9,11H2,1-3H3,(H,20,22)/t13-,17-/m1/s1
InChIKeyMVFAGKZCQKORCV-CXAGYDPISA-N
MW345.40 g/mol
LogP2.91
Rot. Bonds8

About (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide

(2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide (PubChem CID 176654002) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide.

Molecular Properties

Compound Name(2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide
PubChem CID176654002
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide
SMILESCO[C@@H](c1ccc[nH]1)[C@@H](C)C(=O)NCCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-12-6-4-7-14(16(12)21(23)24)9-11-20-18(22)13(2)17(25-3)15-8-5-10-19-15/h4-8,10,13,17,19H,9,11H2,1-3H3,(H,20,22)/t13-,17-/m1/s1
InChIKeyMVFAGKZCQKORCV-CXAGYDPISA-N
XLogP2.91
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-2-methoxy-N-[2-(2-methylphenyl)ethyl]propanamide
CID 106113152
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
CID 174993048
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide?
The IUPAC name of (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide (CID 176654002) is (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide.
What is the SMILES notation for (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide?
The canonical SMILES for (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide is CO[C@@H](c1ccc[nH]1)[C@@H](C)C(=O)NCCc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide?
The InChIKey is MVFAGKZCQKORCV-CXAGYDPISA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-6-4-7-14(16(12)21(23)24)9-11-20-18(22)13(2)17(25-3)15-8-5-10-19-15/h4-8,10,13,17,19H,9,11H2,1-3H3,(H,20,22)/t13-,17-/m1/s1.
What are the key properties of (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide?
(2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide has a molecular weight of 345.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methoxy-2-methyl-N-[2-(3-methyl-2-nitrophenyl)ethyl]-3-(1H-pyrrol-2-yl)propanamide is sourced from PubChem (CID 176654002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).