(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C15H20FN3O2 — CID 97423201

IUPAC(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESFc1cnc(N2C[C@@H]3COC[C@]3(COCC3CC3)C2)nc1
InChIInChI=1S/C15H20FN3O2/c16-13-3-17-14(18-4-13)19-5-12-7-21-10-15(12,8-19)9-20-6-11-1-2-11/h3-4,11-12H,1-2,5-10H2/t12-,15-/m1/s1
InChIKeyLDBMRJPNOCGUDS-IUODEOHRSA-N
MW293.34 g/mol
LogP1.50
Rot. Bonds5

About (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97423201) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97423201
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESFc1cnc(N2C[C@@H]3COC[C@]3(COCC3CC3)C2)nc1
InChIInChI=1S/C15H20FN3O2/c16-13-3-17-14(18-4-13)19-5-12-7-21-10-15(12,8-19)9-20-6-11-1-2-11/h3-4,11-12H,1-2,5-10H2/t12-,15-/m1/s1
InChIKeyLDBMRJPNOCGUDS-IUODEOHRSA-N
XLogP1.50
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.50
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-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97423201) is (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is Fc1cnc(N2C[C@@H]3COC[C@]3(COCC3CC3)C2)nc1.
What is the InChIKey of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is LDBMRJPNOCGUDS-IUODEOHRSA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-13-3-17-14(18-4-13)19-5-12-7-21-10-15(12,8-19)9-20-6-11-1-2-11/h3-4,11-12H,1-2,5-10H2/t12-,15-/m1/s1.
What are the key properties of (3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 293.34 g/mol, XLogP of 1.50, 5 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-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97423201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).