ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

C12H16FN3O2 — CID 137408368

IUPACethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](CC1CC1)C[C@H]2F
InChIInChI=1S/C12H16FN3O2/c1-2-18-12(17)10-14-11-9(13)6-8(16(11)15-10)5-7-3-4-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyRRNWEPRDMVDXSV-RKDXNWHRSA-N
MW253.28 g/mol
LogP2.21
Rot. Bonds4

About ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 137408368) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID137408368
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Nameethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](CC1CC1)C[C@H]2F
InChIInChI=1S/C12H16FN3O2/c1-2-18-12(17)10-14-11-9(13)6-8(16(11)15-10)5-7-3-4-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyRRNWEPRDMVDXSV-RKDXNWHRSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 137408368) is ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCOC(=O)c1nc2n(n1)[C@H](CC1CC1)C[C@H]2F.
What is the InChIKey of ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is RRNWEPRDMVDXSV-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-18-12(17)10-14-11-9(13)6-8(16(11)15-10)5-7-3-4-7/h7-9H,2-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7R)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 137408368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).