2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid

C12H16N2O4 — CID 82377019

IUPAC2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid
SMILESO=C(O)c1cc2c(o1)NCC(CN1CCCC1)O2
InChIInChI=1S/C12H16N2O4/c15-12(16)10-5-9-11(18-10)13-6-8(17-9)7-14-3-1-2-4-14/h5,8,13H,1-4,6-7H2,(H,15,16)
InChIKeyZVDUEGKGJQFCBZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.25
Rot. Bonds3

About 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid

2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid (PubChem CID 82377019) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid
PubChem CID82377019
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid
SMILESO=C(O)c1cc2c(o1)NCC(CN1CCCC1)O2
InChIInChI=1S/C12H16N2O4/c15-12(16)10-5-9-11(18-10)13-6-8(17-9)7-14-3-1-2-4-14/h5,8,13H,1-4,6-7H2,(H,15,16)
InChIKeyZVDUEGKGJQFCBZ-UHFFFAOYSA-N
XLogP1.25
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid (CID 82377019) is 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid is O=C(O)c1cc2c(o1)NCC(CN1CCCC1)O2.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid?
The InChIKey is ZVDUEGKGJQFCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-12(16)10-5-9-11(18-10)13-6-8(17-9)7-14-3-1-2-4-14/h5,8,13H,1-4,6-7H2,(H,15,16).
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid?
2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-furo[3,2-b][1,4]oxazine-6-carboxylic acid is sourced from PubChem (CID 82377019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).