1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C12H21N5O — CID 56756163

IUPAC1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(C)CC1CCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C12H21N5O/c1-10(2)7-11-3-5-16(8-11)12(18)4-6-17-9-13-14-15-17/h9-11H,3-8H2,1-2H3
InChIKeyQFXWJNBLURFJSA-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.96
Rot. Bonds5

About 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 56756163) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID56756163
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(C)CC1CCN(C(=O)CCn2cnnn2)C1
InChIInChI=1S/C12H21N5O/c1-10(2)7-11-3-5-16(8-11)12(18)4-6-17-9-13-14-15-17/h9-11H,3-8H2,1-2H3
InChIKeyQFXWJNBLURFJSA-UHFFFAOYSA-N
XLogP0.96
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 56756163) is 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is CC(C)CC1CCN(C(=O)CCn2cnnn2)C1.
What is the InChIKey of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is QFXWJNBLURFJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-10(2)7-11-3-5-16(8-11)12(18)4-6-17-9-13-14-15-17/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 56756163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).