(3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol

C16H22N2O3S — CID 29027689

IUPAC(3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1
InChIInChI=1S/C16H22N2O3S/c19-5-1-2-13-8-14(22-12-13)9-17-10-15(16(20)11-17)18-3-6-21-7-4-18/h8,12,15-16,19-20H,3-7,9-11H2/t15-,16-/m0/s1
InChIKeyAGBUGAONUZEKKB-HOTGVXAUSA-N
MW322.43 g/mol
LogP-0.03
Rot. Bonds3

About (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol

(3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol (PubChem CID 29027689) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
PubChem CID29027689
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1
InChIInChI=1S/C16H22N2O3S/c19-5-1-2-13-8-14(22-12-13)9-17-10-15(16(20)11-17)18-3-6-21-7-4-18/h8,12,15-16,19-20H,3-7,9-11H2/t15-,16-/m0/s1
InChIKeyAGBUGAONUZEKKB-HOTGVXAUSA-N
XLogP-0.03
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol (CID 29027689) is (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol is OCC#Cc1csc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1.
What is the InChIKey of (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The InChIKey is AGBUGAONUZEKKB-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-5-1-2-13-8-14(22-12-13)9-17-10-15(16(20)11-17)18-3-6-21-7-4-18/h8,12,15-16,19-20H,3-7,9-11H2/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
(3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol has a molecular weight of 322.43 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol is sourced from PubChem (CID 29027689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).