methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C14H22N4O3 — CID 162628644

IUPACmethyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(Cc1nncn1C(C)C)C2
InChIInChI=1S/C14H22N4O3/c1-10(2)18-9-15-16-12(18)5-17-4-11-6-21-8-14(11,7-17)13(19)20-3/h9-11H,4-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyYSQYJMOQZLBCDI-FZMZJTMJSA-N
MW294.35 g/mol
LogP0.48
Rot. Bonds4

About methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 162628644) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID162628644
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Namemethyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(Cc1nncn1C(C)C)C2
InChIInChI=1S/C14H22N4O3/c1-10(2)18-9-15-16-12(18)5-17-4-11-6-21-8-14(11,7-17)13(19)20-3/h9-11H,4-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyYSQYJMOQZLBCDI-FZMZJTMJSA-N
XLogP0.48
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
methyl (3aS,6aS)-5-[(5-methylpyrazin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638296
methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163315875
(3aR,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422247
methyl (3aS,6aS)-5-[2-(1,3-dihydroisoindol-2-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626555
(3aR,6aR)-N-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97474471
(3aR,6aR)-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599601
(3aR,6aR)-5-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599542
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)methoxy]acetic acid
CID 62696237
methyl (3aS,6aS)-5-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162630487
(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163309462

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 162628644) is methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(Cc1nncn1C(C)C)C2.
What is the InChIKey of methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is YSQYJMOQZLBCDI-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)18-9-15-16-12(18)5-17-4-11-6-21-8-14(11,7-17)13(19)20-3/h9-11H,4-8H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 162628644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).