(3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C15H15N5O3 — CID 162628899

IUPAC(3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCn1nnc(-c2ccc(C(=O)N3C[C@@H]4COC(=O)[C@@H]4C3)cc2)n1
InChIInChI=1S/C15H15N5O3/c1-19-17-13(16-18-19)9-2-4-10(5-3-9)14(21)20-6-11-8-23-15(22)12(11)7-20/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyIYKRPTBHSDAIFO-VXGBXAGGSA-N
MW313.32 g/mol
LogP0.12
Rot. Bonds2

About (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 162628899) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID162628899
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name(3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCn1nnc(-c2ccc(C(=O)N3C[C@@H]4COC(=O)[C@@H]4C3)cc2)n1
InChIInChI=1S/C15H15N5O3/c1-19-17-13(16-18-19)9-2-4-10(5-3-9)14(21)20-6-11-8-23-15(22)12(11)7-20/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyIYKRPTBHSDAIFO-VXGBXAGGSA-N
XLogP0.12
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylphenoxy)azetidin-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 70774161
(1R,5S)-3-[4-(2-methyltetrazol-5-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135089318
methyl 6-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]pyridine-3-carboxylate
CID 163307577
(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 50971840
(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 162636661
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
N-[5-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-2-methylphenyl]pyridine-2-carboxamide
CID 172661840
[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771875
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
[4-(2-methyltetrazol-5-yl)phenyl]-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 72893876
[4-(2-methyltetrazol-5-yl)phenyl]-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169419500

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 162628899) is (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is Cn1nnc(-c2ccc(C(=O)N3C[C@@H]4COC(=O)[C@@H]4C3)cc2)n1.
What is the InChIKey of (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is IYKRPTBHSDAIFO-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-19-17-13(16-18-19)9-2-4-10(5-3-9)14(21)20-6-11-8-23-15(22)12(11)7-20/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 313.32 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[4-(2-methyltetrazol-5-yl)benzoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 162628899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).