N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate

C12H10NO5- — CID 77134591

IUPACN-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate
SMILESO=C1C[C@@H](N(Cc2ccccc2)C(=O)[O-])C(=O)O1
InChIInChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13(12(16)17)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)/p-1/t9-/m1/s1
InChIKeyGFZUXIWFHLHMTE-SECBINFHSA-M
MW248.21 g/mol
LogP-0.33
Rot. Bonds3

About N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate

N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate (PubChem CID 77134591) has the molecular formula C12H10NO5- and a molecular weight of 248.21 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate
PubChem CID77134591
Molecular FormulaC12H10NO5-
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC NameN-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate
SMILESO=C1C[C@@H](N(Cc2ccccc2)C(=O)[O-])C(=O)O1
InChIInChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13(12(16)17)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)/p-1/t9-/m1/s1
InChIKeyGFZUXIWFHLHMTE-SECBINFHSA-M
XLogP-0.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate?
The IUPAC name of N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate (CID 77134591) is N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate.
What is the SMILES notation for N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate?
The canonical SMILES for N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate is O=C1C[C@@H](N(Cc2ccccc2)C(=O)[O-])C(=O)O1.
What is the InChIKey of N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate?
The InChIKey is GFZUXIWFHLHMTE-SECBINFHSA-M. The full InChI is InChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13(12(16)17)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)/p-1/t9-/m1/s1.
What are the key properties of N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate?
N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate has a molecular weight of 248.21 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-2,5-dioxooxolan-3-yl]carbamate is sourced from PubChem (CID 77134591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).