[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate

C19H25N3O7 — CID 178172602

IUPAC[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate
SMILESCC(=O)OCC(=O)N1CCC[C@H]1C(=O)OCOC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C19H25N3O7/c1-14(23)27-12-17(24)22-10-5-7-16(22)18(25)28-13-29-19(26)21(2)11-8-15-6-3-4-9-20-15/h3-4,6,9,16H,5,7-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyKAFPKSKTECAMHM-INIZCTEOSA-N
MW407.42 g/mol
LogP0.75
Rot. Bonds8

About [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate

[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate (PubChem CID 178172602) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate
PubChem CID178172602
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate
SMILESCC(=O)OCC(=O)N1CCC[C@H]1C(=O)OCOC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C19H25N3O7/c1-14(23)27-12-17(24)22-10-5-7-16(22)18(25)28-13-29-19(26)21(2)11-8-15-6-3-4-9-20-15/h3-4,6,9,16H,5,7-8,10-13H2,1-2H3/t16-/m0/s1
InChIKeyKAFPKSKTECAMHM-INIZCTEOSA-N
XLogP0.75
TPSA115.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2R)-1-[2-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyacetyl]pyrrolidine-2-carboxylate
CID 178172516
1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195359
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
5-[(2S)-1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 30921699
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
methyl (2R)-1-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxylate
CID 94335033
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
phenyl N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 60681158
3-methyl-1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102781714
butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate
CID 178172684
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
N-methyl-6-[(2S)-1-methylpyrrolidine-2-carbonyl]-N-(2-pyridin-2-ylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166615358

Frequently Asked Questions

What is the IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate (CID 178172602) is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate is CC(=O)OCC(=O)N1CCC[C@H]1C(=O)OCOC(=O)N(C)CCc1ccccn1.
What is the InChIKey of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate?
The InChIKey is KAFPKSKTECAMHM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-14(23)27-12-17(24)22-10-5-7-16(22)18(25)28-13-29-19(26)21(2)11-8-15-6-3-4-9-20-15/h3-4,6,9,16H,5,7-8,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate?
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 0.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 178172602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).