(2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol

C14H24N2O2 — CID 102101782

IUPAC(2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol
SMILESC[C@@H]1N[C@@H](CNCCCC2C=CC=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24N2O2/c1-10-13(17)14(18)12(16-10)9-15-8-4-7-11-5-2-3-6-11/h2-3,5-6,10-18H,4,7-9H2,1H3/t10-,12-,13+,14-/m0/s1
InChIKeyLPNFEJPEFAILHA-DEQVHRJGSA-N
MW252.36 g/mol
LogP0.18
Rot. Bonds6

About (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol

(2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol (PubChem CID 102101782) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol
PubChem CID102101782
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol
SMILESC[C@@H]1N[C@@H](CNCCCC2C=CC=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H24N2O2/c1-10-13(17)14(18)12(16-10)9-15-8-4-7-11-5-2-3-6-11/h2-3,5-6,10-18H,4,7-9H2,1H3/t10-,12-,13+,14-/m0/s1
InChIKeyLPNFEJPEFAILHA-DEQVHRJGSA-N
XLogP0.18
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol (CID 102101782) is (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol is C[C@@H]1N[C@@H](CNCCCC2C=CC=C2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol?
The InChIKey is LPNFEJPEFAILHA-DEQVHRJGSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-10-13(17)14(18)12(16-10)9-15-8-4-7-11-5-2-3-6-11/h2-3,5-6,10-18H,4,7-9H2,1H3/t10-,12-,13+,14-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol?
(2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol has a molecular weight of 252.36 g/mol, XLogP of 0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[(3-cyclopenta-2,4-dien-1-ylpropylamino)methyl]-5-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 102101782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).