(3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide

C17H27N3O4 — CID 110203663

IUPAC(3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc(C)n(CCOC)c2C)C[C@H]1CO
InChIInChI=1S/C17H27N3O4/c1-11-7-14(12(2)20(11)5-6-24-4)17(23)19-8-13(10-21)15(9-19)16(22)18-3/h7,13,15,21H,5-6,8-10H2,1-4H3,(H,18,22)/t13-,15+/m0/s1
InChIKeyUGCMQXZRRFRYOE-DZGCQCFKSA-N
MW337.42 g/mol
LogP0.18
Rot. Bonds6

About (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide

(3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203663) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID110203663
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name(3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc(C)n(CCOC)c2C)C[C@H]1CO
InChIInChI=1S/C17H27N3O4/c1-11-7-14(12(2)20(11)5-6-24-4)17(23)19-8-13(10-21)15(9-19)16(22)18-3/h7,13,15,21H,5-6,8-10H2,1-4H3,(H,18,22)/t13-,15+/m0/s1
InChIKeyUGCMQXZRRFRYOE-DZGCQCFKSA-N
XLogP0.18
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide (CID 110203663) is (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2cc(C)n(CCOC)c2C)C[C@H]1CO.
What is the InChIKey of (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is UGCMQXZRRFRYOE-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-11-7-14(12(2)20(11)5-6-24-4)17(23)19-8-13(10-21)15(9-19)16(22)18-3/h7,13,15,21H,5-6,8-10H2,1-4H3,(H,18,22)/t13-,15+/m0/s1.
What are the key properties of (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(hydroxymethyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).