(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid

C13H17NO4S — CID 102945358

IUPAC(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)O)O2)sc1C
InChIInChI=1S/C13H17NO4S/c1-7-5-9(19-8(7)2)6-14-12(15)10-3-4-11(18-10)13(16)17/h5,10-11H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyREDKDDQIGOXOFS-WDEREUQCSA-N
MW283.35 g/mol
LogP1.61
Rot. Bonds4

About (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945358) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID102945358
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)O)O2)sc1C
InChIInChI=1S/C13H17NO4S/c1-7-5-9(19-8(7)2)6-14-12(15)10-3-4-11(18-10)13(16)17/h5,10-11H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyREDKDDQIGOXOFS-WDEREUQCSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688301
5-[(4-bromo-2,5-dimethylthiophen-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 167915465
5-[(5-methylpyrazin-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688468
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65245992
N-[(4,5-dimethylthiophen-2-yl)methyl]piperidine-3-carboxamide
CID 65241369
(2S)-N-[(4,5-dimethylthiophen-2-yl)methyl]piperidine-2-carboxamide
CID 103812203
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxamide
CID 106740195
(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81123402
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
5-[(4-chlorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102687496
4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265943
(2R,5S)-5-[(3,4-difluorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945093

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid (CID 102945358) is (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid is Cc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)O)O2)sc1C.
What is the InChIKey of (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is REDKDDQIGOXOFS-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-7-5-9(19-8(7)2)6-14-12(15)10-3-4-11(18-10)13(16)17/h5,10-11H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).