tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate

C15H20BrN3O4 — CID 67460423

IUPACtert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)17-10-6-7-18(9-10)11-4-5-13(19(21)22)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyMJNVSTHMSAAGJG-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 67460423) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
PubChem CID67460423
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC Nametert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)17-10-6-7-18(9-10)11-4-5-13(19(21)22)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyMJNVSTHMSAAGJG-UHFFFAOYSA-N
XLogP3.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.46
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

tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
CID 59848811
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate (CID 67460423) is tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(Br)c2)C1.
What is the InChIKey of tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is MJNVSTHMSAAGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)17-10-6-7-18(9-10)11-4-5-13(19(21)22)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 386.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67460423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).