tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate

C17H24N2O5 — CID 71746868

IUPACtert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])c([C@]2(C(=O)OC(C)(C)C)CCN(C)C2)c1
InChIInChI=1S/C17H24N2O5/c1-16(2,3)24-15(20)17(8-9-18(4)11-17)13-10-12(23-5)6-7-14(13)19(21)22/h6-7,10H,8-9,11H2,1-5H3/t17-/m0/s1
InChIKeyDRCGYEUGNQRDII-KRWDZBQOSA-N
MW336.39 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate

tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 71746868) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate
PubChem CID71746868
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nametert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])c([C@]2(C(=O)OC(C)(C)C)CCN(C)C2)c1
InChIInChI=1S/C17H24N2O5/c1-16(2,3)24-15(20)17(8-9-18(4)11-17)13-10-12(23-5)6-7-14(13)19(21)22/h6-7,10H,8-9,11H2,1-5H3/t17-/m0/s1
InChIKeyDRCGYEUGNQRDII-KRWDZBQOSA-N
XLogP2.52
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124556
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913
3-(2,5-dimethoxyphenyl)-1-methylpyrrolidin-3-ol
CID 62976703
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
ethane;5-methoxy-2-nitrophenol
CID 143133372
tert-butyl (3S)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706343
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
tert-butyl (3R)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706344
3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-2,5-dione
CID 612725

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate (CID 71746868) is tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate is COc1ccc([N+](=O)[O-])c([C@]2(C(=O)OC(C)(C)C)CCN(C)C2)c1.
What is the InChIKey of tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is DRCGYEUGNQRDII-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-16(2,3)24-15(20)17(8-9-18(4)11-17)13-10-12(23-5)6-7-14(13)19(21)22/h6-7,10H,8-9,11H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate?
tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 71746868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).