1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea

C17H27N3O2 — CID 86817437

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccc(CNC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)n1
InChIInChI=1S/C17H27N3O2/c1-12-6-5-7-14(20-12)11-19-16(21)18-10-13-8-9-22-15(13)17(2,3)4/h5-7,13,15H,8-11H2,1-4H3,(H2,18,19,21)/t13-,15+/m1/s1
InChIKeyJCNMOBGXQYTZCU-HIFRSBDPSA-N
MW305.42 g/mol
LogP2.64
Rot. Bonds4

About 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea (PubChem CID 86817437) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
PubChem CID86817437
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccc(CNC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)n1
InChIInChI=1S/C17H27N3O2/c1-12-6-5-7-14(20-12)11-19-16(21)18-10-13-8-9-22-15(13)17(2,3)4/h5-7,13,15H,8-11H2,1-4H3,(H2,18,19,21)/t13-,15+/m1/s1
InChIKeyJCNMOBGXQYTZCU-HIFRSBDPSA-N
XLogP2.64
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea (CID 86817437) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea is Cc1cccc(CNC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)n1.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
The InChIKey is JCNMOBGXQYTZCU-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12-6-5-7-14(20-12)11-19-16(21)18-10-13-8-9-22-15(13)17(2,3)4/h5-7,13,15H,8-11H2,1-4H3,(H2,18,19,21)/t13-,15+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 86817437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).