[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid

C11H12BrIN2O2 — CID 170357486

IUPAC[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(I)c(Br)c2)C1
InChIInChI=1S/C11H12BrIN2O2/c12-9-5-8(1-2-10(9)13)15-4-3-7(6-15)14-11(16)17/h1-2,5,7,14H,3-4,6H2,(H,16,17)
InChIKeyXFYBLOYCPHJDNX-UHFFFAOYSA-N
MW411.04 g/mol
LogP2.90
Rot. Bonds2

About [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid

[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 170357486) has the molecular formula C11H12BrIN2O2 and a molecular weight of 411.04 g/mol. Its IUPAC name is [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID170357486
Molecular FormulaC11H12BrIN2O2
Molecular Weight411.04 g/mol
Exact Mass409.91
IUPAC Name[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(I)c(Br)c2)C1
InChIInChI=1S/C11H12BrIN2O2/c12-9-5-8(1-2-10(9)13)15-4-3-7(6-15)14-11(16)17/h1-2,5,7,14H,3-4,6H2,(H,16,17)
InChIKeyXFYBLOYCPHJDNX-UHFFFAOYSA-N
XLogP2.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.04
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
CID 87405577
[1-(2-amino-4-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135335154
(3S)-1-(3-bromo-4-iodophenyl)pyrrolidin-3-amine;hydrochloride
CID 170357511
1-(3-bromo-4-iodophenyl)-N,3-dimethylpiperidin-4-amine
CID 114262216
2-amino-N-[1-(4-bromophenyl)pyrrolidin-3-yl]acetamide
CID 119876264
4-iodo-3-[(1-phenylpyrrolidin-3-yl)carbamoyl]benzoic acid
CID 166396641
[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135345504
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
[(3R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]carbamic acid
CID 155168148
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
1-(2-bromophenyl)-3-[1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]urea
CID 22327593
1-(2-bromophenyl)-3-[(3R)-1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]urea
CID 10222094

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid (CID 170357486) is [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(c2ccc(I)c(Br)c2)C1.
What is the InChIKey of [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is XFYBLOYCPHJDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2O2/c12-9-5-8(1-2-10(9)13)15-4-3-7(6-15)14-11(16)17/h1-2,5,7,14H,3-4,6H2,(H,16,17).
What are the key properties of [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid?
[1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 411.04 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-iodophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 170357486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).