(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid

C12H19NO4S — CID 102945469

IUPAC(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(NCC1CCCCS1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H19NO4S/c14-11(9-4-5-10(17-9)12(15)16)13-7-8-3-1-2-6-18-8/h8-10H,1-7H2,(H,13,14)(H,15,16)/t8?,9-,10+/m0/s1
InChIKeyOCEDSZAVBPMTLZ-CBMCFHRWSA-N
MW273.35 g/mol
LogP1.02
Rot. Bonds4

About (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid

(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102945469) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102945469
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(NCC1CCCCS1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H19NO4S/c14-11(9-4-5-10(17-9)12(15)16)13-7-8-3-1-2-6-18-8/h8-10H,1-7H2,(H,13,14)(H,15,16)/t8?,9-,10+/m0/s1
InChIKeyOCEDSZAVBPMTLZ-CBMCFHRWSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-N-(thian-2-ylmethyl)oxolane-2-carboxamide
CID 80600982
5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 80612893
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
N-(thiolan-2-ylmethyl)morpholine-2-carboxamide
CID 80584597
4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
5-[(4-hydroxycyclohexyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 106120430
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094585
N-(thian-2-ylmethyl)piperidine-2-carboxamide
CID 80599886
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid (CID 102945469) is (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid is O=C(NCC1CCCCS1)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is OCEDSZAVBPMTLZ-CBMCFHRWSA-N. The full InChI is InChI=1S/C12H19NO4S/c14-11(9-4-5-10(17-9)12(15)16)13-7-8-3-1-2-6-18-8/h8-10H,1-7H2,(H,13,14)(H,15,16)/t8?,9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102945469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).