tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate

C17H24N2O6 — CID 67692636

IUPACtert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C(=O)OC(C)(C)C)C1CCCN1
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(20)15(12-6-5-9-18-12)24-14-10-11(19(21)22)7-8-13(14)23-4/h7-8,10,12,15,18H,5-6,9H2,1-4H3/t12?,15-/m1/s1
InChIKeySQBLMPIZWYVUDQ-WPZCJLIBSA-N
MW352.39 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate

tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate (PubChem CID 67692636) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate
PubChem CID67692636
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nametert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C(=O)OC(C)(C)C)C1CCCN1
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(20)15(12-6-5-9-18-12)24-14-10-11(19(21)22)7-8-13(14)23-4/h7-8,10,12,15,18H,5-6,9H2,1-4H3/t12?,15-/m1/s1
InChIKeySQBLMPIZWYVUDQ-WPZCJLIBSA-N
XLogP2.44
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate 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

2-[1-(2-methoxy-5-nitrophenoxy)ethyl]pyrrolidine
CID 67692652
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426
methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242164
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52948756
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
CID 15788336
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate?
The IUPAC name of tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate (CID 67692636) is tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate.
What is the SMILES notation for tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate?
The canonical SMILES for tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate is COc1ccc([N+](=O)[O-])cc1O[C@@H](C(=O)OC(C)(C)C)C1CCCN1.
What is the InChIKey of tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate?
The InChIKey is SQBLMPIZWYVUDQ-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,3)25-16(20)15(12-6-5-9-18-12)24-14-10-11(19(21)22)7-8-13(14)23-4/h7-8,10,12,15,18H,5-6,9H2,1-4H3/t12?,15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate?
tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate has a molecular weight of 352.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-methoxy-5-nitrophenoxy)-2-pyrrolidin-2-ylacetate is sourced from PubChem (CID 67692636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).