(3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

C13H17NO5 — CID 167872231

IUPAC(3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESO=C(N1C[C@@H]2CCO[C@]2(C(=O)O)C1)[C@]12C[C@@H](O)[C@H]1C2
InChIInChI=1S/C13H17NO5/c15-9-4-12(3-8(9)12)10(16)14-5-7-1-2-19-13(7,6-14)11(17)18/h7-9,15H,1-6H2,(H,17,18)/t7-,8+,9+,12+,13+/m0/s1
InChIKeyNCDSCJGTAOYLFU-GOKYHWASSA-N
MW267.28 g/mol
LogP-0.54
Rot. Bonds2

About (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

(3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (PubChem CID 167872231) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
PubChem CID167872231
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESO=C(N1C[C@@H]2CCO[C@]2(C(=O)O)C1)[C@]12C[C@@H](O)[C@H]1C2
InChIInChI=1S/C13H17NO5/c15-9-4-12(3-8(9)12)10(16)14-5-7-1-2-19-13(7,6-14)11(17)18/h7-9,15H,1-6H2,(H,17,18)/t7-,8+,9+,12+,13+/m0/s1
InChIKeyNCDSCJGTAOYLFU-GOKYHWASSA-N
XLogP-0.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (CID 167872231) is (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is O=C(N1C[C@@H]2CCO[C@]2(C(=O)O)C1)[C@]12C[C@@H](O)[C@H]1C2.
What is the InChIKey of (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The InChIKey is NCDSCJGTAOYLFU-GOKYHWASSA-N. The full InChI is InChI=1S/C13H17NO5/c15-9-4-12(3-8(9)12)10(16)14-5-7-1-2-19-13(7,6-14)11(17)18/h7-9,15H,1-6H2,(H,17,18)/t7-,8+,9+,12+,13+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
(3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 167872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).