(5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C5H5NO3 — CID 59110742

IUPAC(5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1C[C@@H]2OC(=O)C2N1
InChIInChI=1S/C5H5NO3/c7-3-1-2-4(6-3)5(8)9-2/h2,4H,1H2,(H,6,7)/t2-,4?/m0/s1
InChIKeyRBLXHLSQRPDVQD-PTLFGRINSA-N
MW127.10 g/mol
LogP-1.20
Rot. Bonds

About (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 59110742) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID59110742
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name(5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1C[C@@H]2OC(=O)C2N1
InChIInChI=1S/C5H5NO3/c7-3-1-2-4(6-3)5(8)9-2/h2,4H,1H2,(H,6,7)/t2-,4?/m0/s1
InChIKeyRBLXHLSQRPDVQD-PTLFGRINSA-N
XLogP-1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

4-(fluoromethyl)azetidin-2-one
CID 54536465
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
CID 177427940
(1R,5S)-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 126970387
(4S,5S)-4,5-dimethylpyrrolidin-2-one;ethane
CID 143653948
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521
(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
(4S)-4-[(2S,3R)-3-methyloxiran-2-yl]azetidin-2-one
CID 55301160
(1R,2S,5R,6S)-10-oxatricyclo[4.3.2.12,5]dodecan-11-one
CID 10352283
(4S)-4-(chloromethyl)azetidin-2-one
CID 148668649
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(4S)-4-amino-5-phenylpyrrolidin-2-one;(4S,5R)-4-amino-5-phenylpyrrolidin-2-one
CID 158341952

Frequently Asked Questions

What is the IUPAC name of (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 59110742) is (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is O=C1C[C@@H]2OC(=O)C2N1.
What is the InChIKey of (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is RBLXHLSQRPDVQD-PTLFGRINSA-N. The full InChI is InChI=1S/C5H5NO3/c7-3-1-2-4(6-3)5(8)9-2/h2,4H,1H2,(H,6,7)/t2-,4?/m0/s1.
What are the key properties of (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 127.10 g/mol, XLogP of -1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 59110742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).