tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate

C19H28N4O4 — CID 139893835

IUPACtert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NNC(=O)CCCc1cccnc1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(26)23-12-6-9-15(23)17(25)22-21-16(24)10-4-7-14-8-5-11-20-13-14/h5,8,11,13,15H,4,6-7,9-10,12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyBVCVDVJRJUNGIS-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 139893835) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID139893835
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nametert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NNC(=O)CCCc1cccnc1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(26)23-12-6-9-15(23)17(25)22-21-16(24)10-4-7-14-8-5-11-20-13-14/h5,8,11,13,15H,4,6-7,9-10,12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyBVCVDVJRJUNGIS-UHFFFAOYSA-N
XLogP1.95
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 91569312
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
tert-butyl 2-(pyridin-3-ylmethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302352
tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
CID 122152765
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 169192376
pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91160964
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 22557197
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate (CID 139893835) is tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NNC(=O)CCCc1cccnc1.
What is the InChIKey of tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BVCVDVJRJUNGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)27-18(26)23-12-6-9-15(23)17(25)22-21-16(24)10-4-7-14-8-5-11-20-13-14/h5,8,11,13,15H,4,6-7,9-10,12H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139893835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).