N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide

C13H22N2O3 — CID 73387637

IUPACN-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide
SMILESC#CCCCN1C[C@H](NC(=O)CC)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C13H22N2O3/c1-3-5-6-7-15-8-10(14-12(17)4-2)13(18)11(15)9-16/h1,10-11,13,16,18H,4-9H2,2H3,(H,14,17)/t10-,11-,13+/m0/s1
InChIKeyBEDHZCCCDIFJPT-GMXVVIOVSA-N
MW254.33 g/mol
LogP-0.67
Rot. Bonds6

About N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide

N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide (PubChem CID 73387637) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide
PubChem CID73387637
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC NameN-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide
SMILESC#CCCCN1C[C@H](NC(=O)CC)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C13H22N2O3/c1-3-5-6-7-15-8-10(14-12(17)4-2)13(18)11(15)9-16/h1,10-11,13,16,18H,4-9H2,2H3,(H,14,17)/t10-,11-,13+/m0/s1
InChIKeyBEDHZCCCDIFJPT-GMXVVIOVSA-N
XLogP-0.67
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide (CID 73387637) is N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide is C#CCCCN1C[C@H](NC(=O)CC)[C@@H](O)[C@@H]1CO.
What is the InChIKey of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide?
The InChIKey is BEDHZCCCDIFJPT-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-5-6-7-15-8-10(14-12(17)4-2)13(18)11(15)9-16/h1,10-11,13,16,18H,4-9H2,2H3,(H,14,17)/t10-,11-,13+/m0/s1.
What are the key properties of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide?
N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide has a molecular weight of 254.33 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-pent-4-ynylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 73387637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).