1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea

C17H24N4O2 — CID 97227388

IUPAC1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCC1CCC1)N[C@H]1CCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C17H24N4O2/c22-16(14-5-8-18-9-6-14)21-11-7-15(12-21)20-17(23)19-10-4-13-2-1-3-13/h5-6,8-9,13,15H,1-4,7,10-12H2,(H2,19,20,23)/t15-/m0/s1
InChIKeyOTPOSTUSYZPMHV-HNNXBMFYSA-N
MW316.40 g/mol
LogP1.79
Rot. Bonds5

About 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea

1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea (PubChem CID 97227388) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea
PubChem CID97227388
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCC1CCC1)N[C@H]1CCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C17H24N4O2/c22-16(14-5-8-18-9-6-14)21-11-7-15(12-21)20-17(23)19-10-4-13-2-1-3-13/h5-6,8-9,13,15H,1-4,7,10-12H2,(H2,19,20,23)/t15-/m0/s1
InChIKeyOTPOSTUSYZPMHV-HNNXBMFYSA-N
XLogP1.79
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea (CID 97227388) is 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea is O=C(NCCC1CCC1)N[C@H]1CCN(C(=O)c2ccncc2)C1.
What is the InChIKey of 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea?
The InChIKey is OTPOSTUSYZPMHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-16(14-5-8-18-9-6-14)21-11-7-15(12-21)20-17(23)19-10-4-13-2-1-3-13/h5-6,8-9,13,15H,1-4,7,10-12H2,(H2,19,20,23)/t15-/m0/s1.
What are the key properties of 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea?
1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea has a molecular weight of 316.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylethyl)-3-[(3S)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 97227388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).