(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid

C13H14BrNO5 — CID 102945585

IUPAC(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOc1cc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)ccc1Br
InChIInChI=1S/C13H14BrNO5/c1-19-11-6-7(2-3-8(11)14)15-12(16)9-4-5-10(20-9)13(17)18/h2-3,6,9-10H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyWSGHKPNZMQLZOH-VHSXEESVSA-N
MW344.16 g/mol
LogP2.03
Rot. Bonds4

About (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945585) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945585
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOc1cc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)ccc1Br
InChIInChI=1S/C13H14BrNO5/c1-19-11-6-7(2-3-8(11)14)15-12(16)9-4-5-10(20-9)13(17)18/h2-3,6,9-10H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyWSGHKPNZMQLZOH-VHSXEESVSA-N
XLogP2.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-[(3-bromo-4-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945371
(2R,5S)-5-[(3,5-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944368
(2R,5S)-5-[(4-fluoro-2-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945091
5-[(4-ethoxy-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688900
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)cyclohexane-1-carboxamide
CID 81488925
1-[(4-bromo-3-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82861069
(2R,5S)-5-(pyridin-4-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102944564
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 82860446
(2R,5S)-5-[[4-(dimethylamino)phenyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944542
(2R,5S)-5-[(4-propan-2-ylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944341
5-[(4-methylsulfanylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687584

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102945585) is (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid is COc1cc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)ccc1Br.
What is the InChIKey of (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is WSGHKPNZMQLZOH-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-19-11-6-7(2-3-8(11)14)15-12(16)9-4-5-10(20-9)13(17)18/h2-3,6,9-10H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 344.16 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-bromo-3-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).