(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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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
3-(ethoxymethyl)-N-(4-ethyl-3-nitrophenyl)pyrrolidine-1-carboxamide
CID 75376309
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515

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).