(3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine

C14H19BrN2O3 — CID 97160383

IUPAC(3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine
SMILESCCOC[C@@H]1CCN(Cc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O3/c1-2-20-10-11-5-6-16(8-11)9-12-7-13(15)3-4-14(12)17(18)19/h3-4,7,11H,2,5-6,8-10H2,1H3/t11-/m1/s1
InChIKeyCBPHCHSUCYVSIZ-LLVKDONJSA-N
MW343.22 g/mol
LogP3.22
Rot. Bonds6

About (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine

(3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine (PubChem CID 97160383) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine
PubChem CID97160383
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine
SMILESCCOC[C@@H]1CCN(Cc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O3/c1-2-20-10-11-5-6-16(8-11)9-12-7-13(15)3-4-14(12)17(18)19/h3-4,7,11H,2,5-6,8-10H2,1H3/t11-/m1/s1
InChIKeyCBPHCHSUCYVSIZ-LLVKDONJSA-N
XLogP3.22
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine?
The IUPAC name of (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine (CID 97160383) is (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine.
What is the SMILES notation for (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine?
The canonical SMILES for (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine is CCOC[C@@H]1CCN(Cc2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine?
The InChIKey is CBPHCHSUCYVSIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-20-10-11-5-6-16(8-11)9-12-7-13(15)3-4-14(12)17(18)19/h3-4,7,11H,2,5-6,8-10H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine?
(3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine has a molecular weight of 343.22 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-bromo-2-nitrophenyl)methyl]-3-(ethoxymethyl)pyrrolidine is sourced from PubChem (CID 97160383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).