(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid

C7H8N2O3 — CID 90450054

IUPAC(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid
SMILESNC(=O)[C@@H]1CC2=C(C2)N1C(=O)O
InChIInChI=1S/C7H8N2O3/c8-6(10)5-2-3-1-4(3)9(5)7(11)12/h5H,1-2H2,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeyMLWCVEBDQOTTNN-YFKPBYRVSA-N
MW168.15 g/mol
LogP-0.12
Rot. Bonds1

About (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid

(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid (PubChem CID 90450054) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid
PubChem CID90450054
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid
SMILESNC(=O)[C@@H]1CC2=C(C2)N1C(=O)O
InChIInChI=1S/C7H8N2O3/c8-6(10)5-2-3-1-4(3)9(5)7(11)12/h5H,1-2H2,(H2,8,10)(H,11,12)/t5-/m0/s1
InChIKeyMLWCVEBDQOTTNN-YFKPBYRVSA-N
XLogP-0.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid?
The IUPAC name of (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid (CID 90450054) is (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid.
What is the SMILES notation for (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid?
The canonical SMILES for (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid is NC(=O)[C@@H]1CC2=C(C2)N1C(=O)O.
What is the InChIKey of (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid?
The InChIKey is MLWCVEBDQOTTNN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H8N2O3/c8-6(10)5-2-3-1-4(3)9(5)7(11)12/h5H,1-2H2,(H2,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid?
(3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-carbamoyl-2-azabicyclo[3.1.0]hex-1(5)-ene-2-carboxylic acid is sourced from PubChem (CID 90450054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).