(2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid

C12H15BrN2O2 — CID 121411467

IUPAC(2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid
SMILESO=C(O)N(CC1CCNC1)c1ccccc1Br
InChIInChI=1S/C12H15BrN2O2/c13-10-3-1-2-4-11(10)15(12(16)17)8-9-5-6-14-7-9/h1-4,9,14H,5-8H2,(H,16,17)
InChIKeyJMFFXRQCQMXXCK-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.54
Rot. Bonds3

About (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid

(2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid (PubChem CID 121411467) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid.

Molecular Properties

Compound Name(2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid
PubChem CID121411467
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name(2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid
SMILESO=C(O)N(CC1CCNC1)c1ccccc1Br
InChIInChI=1S/C12H15BrN2O2/c13-10-3-1-2-4-11(10)15(12(16)17)8-9-5-6-14-7-9/h1-4,9,14H,5-8H2,(H,16,17)
InChIKeyJMFFXRQCQMXXCK-UHFFFAOYSA-N
XLogP2.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3,5-dichlorophenyl)phenyl]-(pyrrolidin-3-ylmethyl)carbamic acid
CID 121411494
(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
CID 121411484
[2-(3-fluorophenyl)-4-methylphenyl]-[[(3R)-pyrrolidin-3-yl]methyl]carbamic acid
CID 121411225
3-bromo-N-(pyrrolidin-3-ylmethyl)pyridine-2-carboxamide
CID 107520198
N-benzyl-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 56831736
methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate
CID 117028824
2-(2-bromophenyl)-N-methyl-N-(piperidin-3-ylmethyl)acetamide
CID 84606471
N-benzyl-N-[[(3R)-pyrrolidin-3-yl]methyl]cyclopropanamine
CID 96555702
N-(2-fluorophenyl)-N-(piperidin-3-ylmethyl)propanamide
CID 142030462
benzyl-[[(3R)-piperidin-3-yl]methyl]carbamic acid;hydrochloride
CID 67098710
N-benzyl-N-[[(3S)-pyrrolidin-3-yl]methyl]ethanamine
CID 86323590
N-benzyl-N-[[(3R)-pyrrolidin-3-yl]methyl]propan-2-amine
CID 94408590

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid?
The IUPAC name of (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid (CID 121411467) is (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid.
What is the SMILES notation for (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid?
The canonical SMILES for (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid is O=C(O)N(CC1CCNC1)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid?
The InChIKey is JMFFXRQCQMXXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-3-1-2-4-11(10)15(12(16)17)8-9-5-6-14-7-9/h1-4,9,14H,5-8H2,(H,16,17).
What are the key properties of (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid?
(2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid has a molecular weight of 299.17 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid is sourced from PubChem (CID 121411467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).