[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid

C12H13BrFN3O4 — CID 137377154

IUPAC[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13BrFN3O4/c1-15(12(18)19)7-2-3-16(6-7)10-5-9(14)8(13)4-11(10)17(20)21/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyWSJKZVAYLFVPLD-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.68
Rot. Bonds3

About [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid

[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 137377154) has the molecular formula C12H13BrFN3O4 and a molecular weight of 362.16 g/mol. Its IUPAC name is [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID137377154
Molecular FormulaC12H13BrFN3O4
Molecular Weight362.16 g/mol
Exact Mass361.01
IUPAC Name[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13BrFN3O4/c1-15(12(18)19)7-2-3-16(6-7)10-5-9(14)8(13)4-11(10)17(20)21/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyWSJKZVAYLFVPLD-UHFFFAOYSA-N
XLogP2.68
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
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'}

Analyze [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
CID 137377188
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 66110101
1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369910
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
[(3S)-1-(2-bromo-4-chlorophenyl)piperidin-3-yl]-methylcarbamic acid
CID 174212658
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 116739573
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid (CID 137377154) is [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is WSJKZVAYLFVPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O4/c1-15(12(18)19)7-2-3-16(6-7)10-5-9(14)8(13)4-11(10)17(20)21/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid?
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 362.16 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 137377154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).