1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid

C17H23N3O5 — CID 19968180

IUPAC1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CCC1c1ccccn1
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(24)19-10-14(21)20-12(7-8-13(20)15(22)23)11-6-4-5-9-18-11/h4-6,9,12-13H,7-8,10H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyVOCYGSMQCUEUML-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.72
Rot. Bonds4

About 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 19968180) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
PubChem CID19968180
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CCC1c1ccccn1
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(24)19-10-14(21)20-12(7-8-13(20)15(22)23)11-6-4-5-9-18-11/h4-6,9,12-13H,7-8,10H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyVOCYGSMQCUEUML-UHFFFAOYSA-N
XLogP1.72
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130277110
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
(2R)-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 20716534
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]carbamate
CID 169204008
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
tert-butyl N-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]carbamate
CID 174664106
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
CID 164579314
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid (CID 19968180) is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CCC1c1ccccn1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is VOCYGSMQCUEUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)25-16(24)19-10-14(21)20-12(7-8-13(20)15(22)23)11-6-4-5-9-18-11/h4-6,9,12-13H,7-8,10H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-pyridin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19968180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).