(3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H18ClN3O3 — CID 70759588

IUPAC(3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C1[C@@H]2CN(c3ncccc3Cl)C[C@]2(C(=O)O)CN1CC1CC1
InChIInChI=1S/C16H18ClN3O3/c17-12-2-1-5-18-13(12)19-7-11-14(21)20(6-10-3-4-10)9-16(11,8-19)15(22)23/h1-2,5,10-11H,3-4,6-9H2,(H,22,23)/t11-,16-/m0/s1
InChIKeyIUDYPDHQEFHBEF-ZBEGNZNMSA-N
MW335.79 g/mol
LogP1.49
Rot. Bonds4

About (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 70759588) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID70759588
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name(3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C1[C@@H]2CN(c3ncccc3Cl)C[C@]2(C(=O)O)CN1CC1CC1
InChIInChI=1S/C16H18ClN3O3/c17-12-2-1-5-18-13(12)19-7-11-14(21)20(6-10-3-4-10)9-16(11,8-19)15(22)23/h1-2,5,10-11H,3-4,6-9H2,(H,22,23)/t11-,16-/m0/s1
InChIKeyIUDYPDHQEFHBEF-ZBEGNZNMSA-N
XLogP1.49
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 70759588) is (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C1[C@@H]2CN(c3ncccc3Cl)C[C@]2(C(=O)O)CN1CC1CC1.
What is the InChIKey of (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is IUDYPDHQEFHBEF-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c17-12-2-1-5-18-13(12)19-7-11-14(21)20(6-10-3-4-10)9-16(11,8-19)15(22)23/h1-2,5,10-11H,3-4,6-9H2,(H,22,23)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 335.79 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(3-chloro-2-pyridinyl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70759588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).