(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide

C18H25N3O4 — CID 124743744

IUPAC(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESO=C(COc1ccccc1)N1CC[C@H](NC(=O)N2CCC[C@H]2CO)C1
InChIInChI=1S/C18H25N3O4/c22-12-15-5-4-9-21(15)18(24)19-14-8-10-20(11-14)17(23)13-25-16-6-2-1-3-7-16/h1-3,6-7,14-15,22H,4-5,8-13H2,(H,19,24)/t14-,15-/m0/s1
InChIKeyZEGQCYJURRDZJS-GJZGRUSLSA-N
MW347.42 g/mol
LogP0.83
Rot. Bonds5

About (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide

(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 124743744) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID124743744
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
SMILESO=C(COc1ccccc1)N1CC[C@H](NC(=O)N2CCC[C@H]2CO)C1
InChIInChI=1S/C18H25N3O4/c22-12-15-5-4-9-21(15)18(24)19-14-8-10-20(11-14)17(23)13-25-16-6-2-1-3-7-16/h1-3,6-7,14-15,22H,4-5,8-13H2,(H,19,24)/t14-,15-/m0/s1
InChIKeyZEGQCYJURRDZJS-GJZGRUSLSA-N
XLogP0.83
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
CID 124846611
2-(hydroxymethyl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-1-carboxamide
CID 111428348
N-[2-oxo-2-[[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]amino]ethyl]cyclopentanecarboxamide
CID 100747142
(2R)-N-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97249227
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
(2S)-N-cyclooctyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427691
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677745
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide (CID 124743744) is (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide is O=C(COc1ccccc1)N1CC[C@H](NC(=O)N2CCC[C@H]2CO)C1.
What is the InChIKey of (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is ZEGQCYJURRDZJS-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-12-15-5-4-9-21(15)18(24)19-14-8-10-20(11-14)17(23)13-25-16-6-2-1-3-7-16/h1-3,6-7,14-15,22H,4-5,8-13H2,(H,19,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide?
(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 124743744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).