1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one

C14H23N5O2 — CID 72915836

IUPAC1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2cnnn2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C14H23N5O2/c1-11-8-18(9-14(11,21)12-4-2-5-12)13(20)6-3-7-19-10-15-16-17-19/h10-12,21H,2-9H2,1H3/t11-,14+/m1/s1
InChIKeyKELUSHMNDJHGIZ-RISCZKNCSA-N
MW293.37 g/mol
LogP0.46
Rot. Bonds5

About 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one (PubChem CID 72915836) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
PubChem CID72915836
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2cnnn2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C14H23N5O2/c1-11-8-18(9-14(11,21)12-4-2-5-12)13(20)6-3-7-19-10-15-16-17-19/h10-12,21H,2-9H2,1H3/t11-,14+/m1/s1
InChIKeyKELUSHMNDJHGIZ-RISCZKNCSA-N
XLogP0.46
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one (CID 72915836) is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one is C[C@@H]1CN(C(=O)CCCn2cnnn2)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
The InChIKey is KELUSHMNDJHGIZ-RISCZKNCSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-11-8-18(9-14(11,21)12-4-2-5-12)13(20)6-3-7-19-10-15-16-17-19/h10-12,21H,2-9H2,1H3/t11-,14+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one?
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one has a molecular weight of 293.37 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one is sourced from PubChem (CID 72915836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).