1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea

C17H25N3O2 — CID 129402956

IUPAC1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea
SMILESCc1cccc([C@H](C)CNC(=O)N[C@@H]2C(=O)NCC[C@H]2C)c1
InChIInChI=1S/C17H25N3O2/c1-11-5-4-6-14(9-11)13(3)10-19-17(22)20-15-12(2)7-8-18-16(15)21/h4-6,9,12-13,15H,7-8,10H2,1-3H3,(H,18,21)(H2,19,20,22)/t12-,13-,15+/m1/s1
InChIKeyWVTSSKYNQMMQFC-NFAWXSAZSA-N
MW303.41 g/mol
LogP1.92
Rot. Bonds4

About 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea

1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea (PubChem CID 129402956) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea
PubChem CID129402956
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea
SMILESCc1cccc([C@H](C)CNC(=O)N[C@@H]2C(=O)NCC[C@H]2C)c1
InChIInChI=1S/C17H25N3O2/c1-11-5-4-6-14(9-11)13(3)10-19-17(22)20-15-12(2)7-8-18-16(15)21/h4-6,9,12-13,15H,7-8,10H2,1-3H3,(H,18,21)(H2,19,20,22)/t12-,13-,15+/m1/s1
InChIKeyWVTSSKYNQMMQFC-NFAWXSAZSA-N
XLogP1.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea?
The IUPAC name of 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea (CID 129402956) is 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea is Cc1cccc([C@H](C)CNC(=O)N[C@@H]2C(=O)NCC[C@H]2C)c1.
What is the InChIKey of 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea?
The InChIKey is WVTSSKYNQMMQFC-NFAWXSAZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11-5-4-6-14(9-11)13(3)10-19-17(22)20-15-12(2)7-8-18-16(15)21/h4-6,9,12-13,15H,7-8,10H2,1-3H3,(H,18,21)(H2,19,20,22)/t12-,13-,15+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea?
1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea has a molecular weight of 303.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-methyl-2-oxopiperidin-3-yl]-3-[(2S)-2-(3-methylphenyl)propyl]urea is sourced from PubChem (CID 129402956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).