(2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid

C13H18N4O4 — CID 102944786

IUPAC(2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC[C@H](C(=O)O)O1)c1nnc2n1CCC2
InChIInChI=1S/C13H18N4O4/c1-7(11-16-15-10-3-2-6-17(10)11)14-12(18)8-4-5-9(21-8)13(19)20/h7-9H,2-6H2,1H3,(H,14,18)(H,19,20)/t7?,8-,9+/m0/s1
InChIKeyBPJFNPCQYLDKFI-SXNZSPLWSA-N
MW294.31 g/mol
LogP0.03
Rot. Bonds4

About (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944786) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID102944786
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC[C@H](C(=O)O)O1)c1nnc2n1CCC2
InChIInChI=1S/C13H18N4O4/c1-7(11-16-15-10-3-2-6-17(10)11)14-12(18)8-4-5-9(21-8)13(19)20/h7-9H,2-6H2,1H3,(H,14,18)(H,19,20)/t7?,8-,9+/m0/s1
InChIKeyBPJFNPCQYLDKFI-SXNZSPLWSA-N
XLogP0.03
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63007072
(2S)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]piperidine-2-carboxamide
CID 103813441
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
4-(aminomethyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 79511671
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 66010190
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119839910
1-cyclopentyl-3-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97211815
(1R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168594
(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168605
(1R)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168598
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)propanamide
CID 62637463
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid (CID 102944786) is (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid is CC(NC(=O)[C@@H]1CC[C@H](C(=O)O)O1)c1nnc2n1CCC2.
What is the InChIKey of (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is BPJFNPCQYLDKFI-SXNZSPLWSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7(11-16-15-10-3-2-6-17(10)11)14-12(18)8-4-5-9(21-8)13(19)20/h7-9H,2-6H2,1H3,(H,14,18)(H,19,20)/t7?,8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).