trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid

C12H13BrN2O3 — CID 95401107

IUPACtrans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](C(=O)Nc2ccc(Br)cn2)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-3-4-10(14-6-9)15-11(16)7-1-2-8(5-7)12(17)18/h3-4,6-8H,1-2,5H2,(H,17,18)(H,14,15,16)/t7-,8-/m1/s1
InChIKeyICCVCQBJZHBQOZ-HTQZYQBOSA-N
MW313.15 g/mol
LogP2.28
Rot. Bonds3

About trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid

trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 95401107) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID95401107
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Nametrans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](C(=O)Nc2ccc(Br)cn2)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-3-4-10(14-6-9)15-11(16)7-1-2-8(5-7)12(17)18/h3-4,6-8H,1-2,5H2,(H,17,18)(H,14,15,16)/t7-,8-/m1/s1
InChIKeyICCVCQBJZHBQOZ-HTQZYQBOSA-N
XLogP2.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
CID 58577910
cis-(1S,2R)-N-(5-bromo-2-pyridinyl)-2-methylcyclopropane-1-carboxamide
CID 42564426
4-[(5-bromo-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 118092598
N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115281171
5-[(5-bromo-2-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688642
2-[(5-bromo-2-pyridinyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511914
3-[(2,5-dibromophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550238
trans-(1S,3S)-3-methyl-N-(5-methyl-2-pyridinyl)cyclopentane-1-carboxamide
CID 58763333
3-(pyridin-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789939
(2S)-N-(5-bromo-2-pyridinyl)oxolane-2-carboxamide
CID 7346608
1-(2-amino-2-methylpropyl)-N-(5-bromo-2-pyridinyl)piperidine-4-carboxamide
CID 120847825
N-(5-bromopyrazin-2-yl)-4-methylcyclohexane-1-carboxamide
CID 80502105

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 95401107) is trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](C(=O)Nc2ccc(Br)cn2)C1.
What is the InChIKey of trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ICCVCQBJZHBQOZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-3-4-10(14-6-9)15-11(16)7-1-2-8(5-7)12(17)18/h3-4,6-8H,1-2,5H2,(H,17,18)(H,14,15,16)/t7-,8-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 95401107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).