(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine

C11H14N2O4 — CID 115460380

IUPAC(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
SMILESCOc1ccc(O[C@H]2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-16-8-2-3-11(10(6-8)13(14)15)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyCNZLZAFVWYUVRG-VIFPVBQESA-N
MW238.24 g/mol
LogP1.34
Rot. Bonds4

About (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine

(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine (PubChem CID 115460380) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
PubChem CID115460380
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine
SMILESCOc1ccc(O[C@H]2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-16-8-2-3-11(10(6-8)13(14)15)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyCNZLZAFVWYUVRG-VIFPVBQESA-N
XLogP1.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.34
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

3-nitro-4-pyrrolidin-3-yloxybenzonitrile
CID 62327417
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
1-(3-chlorocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344224
1-(3-bromocyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344436
(3R)-3-(2-chloro-4-methoxyphenoxy)pyrrolidine
CID 86322342
3-(5-methoxy-2-methylphenoxy)pyrrolidine
CID 84675320
3-(2-chloro-5-methoxyphenoxy)pyrrolidine
CID 84691503
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
N-ethyl-3-(4-methoxy-2-nitrophenoxy)cyclobutan-1-amine
CID 66358766
(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
CID 129284143
3-(4-chloro-5-fluoro-2-nitrophenoxy)pyrrolidine
CID 66079206

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine?
The IUPAC name of (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine (CID 115460380) is (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine.
What is the SMILES notation for (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine?
The canonical SMILES for (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine is COc1ccc(O[C@H]2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine?
The InChIKey is CNZLZAFVWYUVRG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-8-2-3-11(10(6-8)13(14)15)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine?
(3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine has a molecular weight of 238.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxy-2-nitrophenoxy)pyrrolidine is sourced from PubChem (CID 115460380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).