(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid

C12H19NO5 — CID 102945713

IUPAC(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCC1(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)CCOCC1
InChIInChI=1S/C12H19NO5/c1-12(4-6-17-7-5-12)13-10(14)8-2-3-9(18-8)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9+/m0/s1
InChIKeyHASLWQYGCPQWPZ-DTWKUNHWSA-N
MW257.29 g/mol
LogP0.30
Rot. Bonds3

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

(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945713) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945713
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCC1(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)CCOCC1
InChIInChI=1S/C12H19NO5/c1-12(4-6-17-7-5-12)13-10(14)8-2-3-9(18-8)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9+/m0/s1
InChIKeyHASLWQYGCPQWPZ-DTWKUNHWSA-N
XLogP0.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688687
4-amino-N-(4-methyloxan-4-yl)cyclohexane-1-carboxamide
CID 113491088
(2R,5S)-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945188
4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid
CID 113280119
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R,5S)-5-(morpholin-4-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945598
5-[(3,3-dimethylcyclopentyl)carbamoyl]oxolane-2-carboxylic acid
CID 102689083
2-[4-[(5-methyloxolane-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 120521391
5-[[(4-methyloxan-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
CID 114126034
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
(2S,5R)-5-(methoxycarbamoyl)oxolane-2-carboxylic acid
CID 131204169
6-methyl-N-(4-methyloxan-4-yl)piperidine-3-carboxamide
CID 113491136

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid (CID 102945713) is (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid is CC1(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)CCOCC1.
What is the InChIKey of (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is HASLWQYGCPQWPZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(4-6-17-7-5-12)13-10(14)8-2-3-9(18-8)11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).