(2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide

C18H24N2O3 — CID 170438757

IUPAC(2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide
SMILESCC#Cc1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2)C(C)(C)O)cc1
InChIInChI=1S/C18H24N2O3/c1-4-5-12-6-8-13(9-7-12)16(18(2,3)23)20-17(22)15-10-14(21)11-19-15/h6-9,14-16,19,21,23H,10-11H2,1-3H3,(H,20,22)/t14-,15+,16-/m1/s1
InChIKeyPYNIKTYGNGHHME-OWCLPIDISA-N
MW316.40 g/mol
LogP0.71
Rot. Bonds4

About (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide (PubChem CID 170438757) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide
PubChem CID170438757
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide
SMILESCC#Cc1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2)C(C)(C)O)cc1
InChIInChI=1S/C18H24N2O3/c1-4-5-12-6-8-13(9-7-12)16(18(2,3)23)20-17(22)15-10-14(21)11-19-15/h6-9,14-16,19,21,23H,10-11H2,1-3H3,(H,20,22)/t14-,15+,16-/m1/s1
InChIKeyPYNIKTYGNGHHME-OWCLPIDISA-N
XLogP0.71
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide (CID 170438757) is (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide is CC#Cc1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2)C(C)(C)O)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is PYNIKTYGNGHHME-OWCLPIDISA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-5-12-6-8-13(9-7-12)16(18(2,3)23)20-17(22)15-10-14(21)11-19-15/h6-9,14-16,19,21,23H,10-11H2,1-3H3,(H,20,22)/t14-,15+,16-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170438757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).