6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

C14H18N2O5 — CID 118931378

IUPAC6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC[C@@H]2CO)n2c1COCC2
InChIInChI=1S/C14H18N2O5/c17-7-9-2-1-3-15(9)13(18)11-6-10(14(19)20)12-8-21-5-4-16(11)12/h6,9,17H,1-5,7-8H2,(H,19,20)/t9-/m1/s1
InChIKeyIGMCIHCMWJXMLC-SECBINFHSA-N
MW294.31 g/mol
LogP0.31
Rot. Bonds3

About 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (PubChem CID 118931378) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
PubChem CID118931378
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC[C@@H]2CO)n2c1COCC2
InChIInChI=1S/C14H18N2O5/c17-7-9-2-1-3-15(9)13(18)11-6-10(14(19)20)12-8-21-5-4-16(11)12/h6,9,17H,1-5,7-8H2,(H,19,20)/t9-/m1/s1
InChIKeyIGMCIHCMWJXMLC-SECBINFHSA-N
XLogP0.31
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The IUPAC name of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (CID 118931378) is 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is O=C(O)c1cc(C(=O)N2CCC[C@@H]2CO)n2c1COCC2.
What is the InChIKey of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The InChIKey is IGMCIHCMWJXMLC-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-7-9-2-1-3-15(9)13(18)11-6-10(14(19)20)12-8-21-5-4-16(11)12/h6,9,17H,1-5,7-8H2,(H,19,20)/t9-/m1/s1.
What are the key properties of 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 118931378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).