(3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine

C18H20N2O4 — CID 71562712

IUPAC(3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine
SMILESCOc1cc([N+](=O)[O-])ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C18H20N2O4/c1-23-17-11-15(20(21)22)7-8-16(17)24-18(14-9-10-19-12-14)13-5-3-2-4-6-13/h2-8,11,14,18-19H,9-10,12H2,1H3/t14-,18-/m0/s1
InChIKeyBMBZYVSLEAFRRW-KSSFIOAISA-N
MW328.37 g/mol
LogP3.33
Rot. Bonds6

About (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine

(3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 71562712) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine
PubChem CID71562712
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine
SMILESCOc1cc([N+](=O)[O-])ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C18H20N2O4/c1-23-17-11-15(20(21)22)7-8-16(17)24-18(14-9-10-19-12-14)13-5-3-2-4-6-13/h2-8,11,14,18-19H,9-10,12H2,1H3/t14-,18-/m0/s1
InChIKeyBMBZYVSLEAFRRW-KSSFIOAISA-N
XLogP3.33
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.33
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

4-[(4-Nitro-phenoxy)-phenyl-methyl]-piperidine
CID 9926786
N-[2-(2-methoxy-6-nitrophenoxy)ethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52942152
(3R)-3-[(S)-(2-nitrophenoxy)-phenylmethyl]pyrrolidine
CID 71562476
N-(2-ethoxy-5-nitrobenzyl)-2-phenylethanamine hydrochloride
CID 2959881
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(2-nitrophenyl)ethyl]urea
CID 71450412
Benzeneethanamine, N-(4,5-dimethoxy-2-nitrophenyl)-4-methoxy-
CID 98871
(3,4-Dimethoxyphenyl)(2-nitrobenzyl)amine
CID 783946
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea
CID 71462941
m-Anisidine, 4-((5-phenylpentyl)oxy)-
CID 27230
m-Anisidine, 4-((6-phenylhexyl)oxy)-
CID 27231
m-Anisidine, 4-((7-phenylheptyl)oxy)-
CID 27232
m-Anisidine, 4-((8-phenyloctyl)oxy)-
CID 27233

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine (CID 71562712) is (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine is COc1cc([N+](=O)[O-])ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is BMBZYVSLEAFRRW-KSSFIOAISA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-17-11-15(20(21)22)7-8-16(17)24-18(14-9-10-19-12-14)13-5-3-2-4-6-13/h2-8,11,14,18-19H,9-10,12H2,1H3/t14-,18-/m0/s1.
What are the key properties of (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 328.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 71562712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).