trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate

C13H14N4O3 — CID 97012806

IUPACtrans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate
SMILESO=C(OCc1nnnn1C1CC1)[C@@H]1C[C@H]1c1ccco1
InChIInChI=1S/C13H14N4O3/c18-13(10-6-9(10)11-2-1-5-19-11)20-7-12-14-15-16-17(12)8-3-4-8/h1-2,5,8-10H,3-4,6-7H2/t9-,10-/m1/s1
InChIKeyUKTCUGDKFHCVFF-NXEZZACHSA-N
MW274.28 g/mol
LogP1.45
Rot. Bonds5

About trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate

trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate (PubChem CID 97012806) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate
PubChem CID97012806
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nametrans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate
SMILESO=C(OCc1nnnn1C1CC1)[C@@H]1C[C@H]1c1ccco1
InChIInChI=1S/C13H14N4O3/c18-13(10-6-9(10)11-2-1-5-19-11)20-7-12-14-15-16-17(12)8-3-4-8/h1-2,5,8-10H,3-4,6-7H2/t9-,10-/m1/s1
InChIKeyUKTCUGDKFHCVFF-NXEZZACHSA-N
XLogP1.45
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate (CID 97012806) is trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate is O=C(OCc1nnnn1C1CC1)[C@@H]1C[C@H]1c1ccco1.
What is the InChIKey of trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate?
The InChIKey is UKTCUGDKFHCVFF-NXEZZACHSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-13(10-6-9(10)11-2-1-5-19-11)20-7-12-14-15-16-17(12)8-3-4-8/h1-2,5,8-10H,3-4,6-7H2/t9-,10-/m1/s1.
What are the key properties of trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate?
trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1-cyclopropyltetrazol-5-yl)methyl (1R,2R)-2-(furan-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 97012806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).