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

C17H25N3O2 — CID 97420981

IUPAC(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@@H]3COC[C@]3(COCC3CCCC3)C2)nc1
InChIInChI=1S/C17H25N3O2/c1-2-5-14(4-1)9-21-12-17-11-20(8-15(17)10-22-13-17)16-18-6-3-7-19-16/h3,6-7,14-15H,1-2,4-5,8-13H2/t15-,17-/m1/s1
InChIKeyRVVRLHKTAFHWPP-NVXWUHKLSA-N
MW303.41 g/mol
LogP2.14
Rot. Bonds5

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

(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97420981) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97420981
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@@H]3COC[C@]3(COCC3CCCC3)C2)nc1
InChIInChI=1S/C17H25N3O2/c1-2-5-14(4-1)9-21-12-17-11-20(8-15(17)10-22-13-17)16-18-6-3-7-19-16/h3,6-7,14-15H,1-2,4-5,8-13H2/t15-,17-/m1/s1
InChIKeyRVVRLHKTAFHWPP-NVXWUHKLSA-N
XLogP2.14
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97420981) is (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is c1cnc(N2C[C@@H]3COC[C@]3(COCC3CCCC3)C2)nc1.
What is the InChIKey of (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is RVVRLHKTAFHWPP-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-5-14(4-1)9-21-12-17-11-20(8-15(17)10-22-13-17)16-18-6-3-7-19-16/h3,6-7,14-15H,1-2,4-5,8-13H2/t15-,17-/m1/s1.
What are the key properties of (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 303.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97420981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).