(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid

C12H16N2O4 — CID 106414767

IUPAC(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCn1cccc1CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H16N2O4/c1-14-6-2-3-8(14)7-13-11(15)9-4-5-10(18-9)12(16)17/h2-3,6,9-10H,4-5,7H2,1H3,(H,13,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyMWTFBNKJKRUJTH-VHSXEESVSA-N
MW252.27 g/mol
LogP0.27
Rot. Bonds4

About (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 106414767) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID106414767
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCn1cccc1CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H16N2O4/c1-14-6-2-3-8(14)7-13-11(15)9-4-5-10(18-9)12(16)17/h2-3,6,9-10H,4-5,7H2,1H3,(H,13,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyMWTFBNKJKRUJTH-VHSXEESVSA-N
XLogP0.27
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-N-[(1-methylpyrrol-2-yl)methyl]oxolane-2-carboxamide
CID 114186150
cis-(1S,2R)-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114185864
cis-(1R,2S)-4-methyl-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114185871
N-[(1-methylpyrrol-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 106416786
N-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106416776
5-[(4-chlorophenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102687496
(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945620
5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688301
5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688886
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
5-[(5-methylpyrazin-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688468
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid (CID 106414767) is (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid is Cn1cccc1CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is MWTFBNKJKRUJTH-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-6-2-3-8(14)7-13-11(15)9-4-5-10(18-9)12(16)17/h2-3,6,9-10H,4-5,7H2,1H3,(H,13,15)(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106414767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).