4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

C13H15BrN2O4 — CID 66240540

IUPAC4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCc1ccc(Br)cc1)NC1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-8(2-4-9)5-15-13(19)16-11-7-20-6-10(11)12(17)18/h1-4,10-11H,5-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCNWRTEGMICGECW-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.35
Rot. Bonds4

About 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid

4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66240540) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66240540
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCc1ccc(Br)cc1)NC1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-8(2-4-9)5-15-13(19)16-11-7-20-6-10(11)12(17)18/h1-4,10-11H,5-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCNWRTEGMICGECW-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240770
4-[(2-methylpyrazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238579
4-[(3-cyanophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66239975
3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033001
4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239564
4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 114701381
4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240934
4-(2H-tetrazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66241559
4-[(2-amino-2-oxoethyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66241326
4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 114114326
4-[(5-bromopyridine-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66221629
4-[(5-bromo-2-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107729418

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid (CID 66240540) is 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is O=C(NCc1ccc(Br)cc1)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is CNWRTEGMICGECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-3-1-8(2-4-9)5-15-13(19)16-11-7-20-6-10(11)12(17)18/h1-4,10-11H,5-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid?
4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66240540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).