(2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C18H27N3O3 — CID 124618152

IUPAC(2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)N2C[C@@H](O)C[C@H]2CO)CN1Cc1ccccc1
InChIInChI=1S/C18H27N3O3/c1-13-7-15(10-20(13)9-14-5-3-2-4-6-14)19-18(24)21-11-17(23)8-16(21)12-22/h2-6,13,15-17,22-23H,7-12H2,1H3,(H,19,24)/t13-,15-,16+,17+/m1/s1
InChIKeyIJRYPPRTWXQBMA-SIXLDLHFSA-N
MW333.43 g/mol
LogP0.79
Rot. Bonds4

About (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 124618152) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID124618152
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1C[C@@H](NC(=O)N2C[C@@H](O)C[C@H]2CO)CN1Cc1ccccc1
InChIInChI=1S/C18H27N3O3/c1-13-7-15(10-20(13)9-14-5-3-2-4-6-14)19-18(24)21-11-17(23)8-16(21)12-22/h2-6,13,15-17,22-23H,7-12H2,1H3,(H,19,24)/t13-,15-,16+,17+/m1/s1
InChIKeyIJRYPPRTWXQBMA-SIXLDLHFSA-N
XLogP0.79
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
CID 130914121
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2-(methylamino)acetamide
CID 120705010
3-amino-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]propanamide
CID 124652969
N-(1-benzyl-5-methylpyrrolidin-3-yl)-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154849933
1-amino-N-(1-benzyl-5-methylpyrrolidin-3-yl)cyclopropane-1-carboxamide;dihydrochloride
CID 119895468
1-amino-N-(1-benzyl-5-methylpyrrolidin-3-yl)cyclopentane-1-carboxamide;dihydrochloride
CID 119895498
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119895540
4-[[4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028122
N-(1-benzyl-5-methylpyrrolidin-3-yl)-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119895524
N-(1-benzyl-2-methylpiperidin-4-yl)-4-methyl-3-oxopiperazine-1-carboxamide
CID 122137724
(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 131036325

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 124618152) is (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide is C[C@@H]1C[C@@H](NC(=O)N2C[C@@H](O)C[C@H]2CO)CN1Cc1ccccc1.
What is the InChIKey of (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is IJRYPPRTWXQBMA-SIXLDLHFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-7-15(10-20(13)9-14-5-3-2-4-6-14)19-18(24)21-11-17(23)8-16(21)12-22/h2-6,13,15-17,22-23H,7-12H2,1H3,(H,19,24)/t13-,15-,16+,17+/m1/s1.
What are the key properties of (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124618152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).