(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C16H22N2O4S — CID 97420964

IUPAC(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESO=S(=O)(c1cccnc1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1
InChIInChI=1S/C16H22N2O4S/c19-23(20,15-2-1-5-17-6-15)18-7-14-9-22-12-16(14,10-18)11-21-8-13-3-4-13/h1-2,5-6,13-14H,3-4,7-12H2/t14-,16-/m1/s1
InChIKeyORAKTFAQPWYOKR-GDBMZVCRSA-N
MW338.43 g/mol
LogP1.15
Rot. Bonds6

About (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97420964) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97420964
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESO=S(=O)(c1cccnc1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1
InChIInChI=1S/C16H22N2O4S/c19-23(20,15-2-1-5-17-6-15)18-7-14-9-22-12-16(14,10-18)11-21-8-13-3-4-13/h1-2,5-6,13-14H,3-4,7-12H2/t14-,16-/m1/s1
InChIKeyORAKTFAQPWYOKR-GDBMZVCRSA-N
XLogP1.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97420964) is (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is O=S(=O)(c1cccnc1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1.
What is the InChIKey of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is ORAKTFAQPWYOKR-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-23(20,15-2-1-5-17-6-15)18-7-14-9-22-12-16(14,10-18)11-21-8-13-3-4-13/h1-2,5-6,13-14H,3-4,7-12H2/t14-,16-/m1/s1.
What are the key properties of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 338.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97420964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).