(2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol

C8H17N3O — CID 67622251

IUPAC(2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol
SMILESC[C@@H]1[C@H](CCCN)N=C(N)[C@@H]1O
InChIInChI=1S/C8H17N3O/c1-5-6(3-2-4-9)11-8(10)7(5)12/h5-7,12H,2-4,9H2,1H3,(H2,10,11)/t5-,6+,7-/m1/s1
InChIKeyTXCALGDIVJDLCZ-DSYKOEDSSA-N
MW171.24 g/mol
LogP-0.54
Rot. Bonds3

About (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol

(2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol (PubChem CID 67622251) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol.

Molecular Properties

Compound Name(2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol
PubChem CID67622251
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name(2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol
SMILESC[C@@H]1[C@H](CCCN)N=C(N)[C@@H]1O
InChIInChI=1S/C8H17N3O/c1-5-6(3-2-4-9)11-8(10)7(5)12/h5-7,12H,2-4,9H2,1H3,(H2,10,11)/t5-,6+,7-/m1/s1
InChIKeyTXCALGDIVJDLCZ-DSYKOEDSSA-N
XLogP-0.54
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol?
The IUPAC name of (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol (CID 67622251) is (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol.
What is the SMILES notation for (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol?
The canonical SMILES for (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol is C[C@@H]1[C@H](CCCN)N=C(N)[C@@H]1O.
What is the InChIKey of (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol?
The InChIKey is TXCALGDIVJDLCZ-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H17N3O/c1-5-6(3-2-4-9)11-8(10)7(5)12/h5-7,12H,2-4,9H2,1H3,(H2,10,11)/t5-,6+,7-/m1/s1.
What are the key properties of (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol?
(2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol has a molecular weight of 171.24 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-5-amino-2-(3-aminopropyl)-3-methyl-3,4-dihydro-2H-pyrrol-4-ol is sourced from PubChem (CID 67622251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).