1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C11H20N6O — CID 72903142

IUPAC1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCCC[C@H]1CN(C(=O)CCn2cnnn2)C[C@@H]1N
InChIInChI=1S/C11H20N6O/c1-2-3-9-6-16(7-10(9)12)11(18)4-5-17-8-13-14-15-17/h8-10H,2-7,12H2,1H3/t9-,10-/m0/s1
InChIKeyOKSHFJIFIRLELG-UWVGGRQHSA-N
MW252.32 g/mol
LogP-0.35
Rot. Bonds5

About 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 72903142) has the molecular formula C11H20N6O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID72903142
Molecular FormulaC11H20N6O
Molecular Weight252.32 g/mol
Exact Mass252.17
IUPAC Name1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCCC[C@H]1CN(C(=O)CCn2cnnn2)C[C@@H]1N
InChIInChI=1S/C11H20N6O/c1-2-3-9-6-16(7-10(9)12)11(18)4-5-17-8-13-14-15-17/h8-10H,2-7,12H2,1H3/t9-,10-/m0/s1
InChIKeyOKSHFJIFIRLELG-UWVGGRQHSA-N
XLogP-0.35
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 72903142) is 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is CCC[C@H]1CN(C(=O)CCn2cnnn2)C[C@@H]1N.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is OKSHFJIFIRLELG-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20N6O/c1-2-3-9-6-16(7-10(9)12)11(18)4-5-17-8-13-14-15-17/h8-10H,2-7,12H2,1H3/t9-,10-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 252.32 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 72903142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).