1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea

C15H27N3O2 — CID 124739941

IUPAC1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea
SMILESC[C@@H]1CC(C)(C)CC[C@H]1NC(=O)N[C@H]1CCN(C)C1=O
InChIInChI=1S/C15H27N3O2/c1-10-9-15(2,3)7-5-11(10)16-14(20)17-12-6-8-18(4)13(12)19/h10-12H,5-9H2,1-4H3,(H2,16,17,20)/t10-,11-,12+/m1/s1
InChIKeyUEGYKHADPUVXSF-UTUOFQBUSA-N
MW281.40 g/mol
LogP1.73
Rot. Bonds2

About 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea

1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea (PubChem CID 124739941) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea
PubChem CID124739941
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea
SMILESC[C@@H]1CC(C)(C)CC[C@H]1NC(=O)N[C@H]1CCN(C)C1=O
InChIInChI=1S/C15H27N3O2/c1-10-9-15(2,3)7-5-11(10)16-14(20)17-12-6-8-18(4)13(12)19/h10-12H,5-9H2,1-4H3,(H2,16,17,20)/t10-,11-,12+/m1/s1
InChIKeyUEGYKHADPUVXSF-UTUOFQBUSA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea?
The IUPAC name of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea (CID 124739941) is 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea?
The canonical SMILES for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea is C[C@@H]1CC(C)(C)CC[C@H]1NC(=O)N[C@H]1CCN(C)C1=O.
What is the InChIKey of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea?
The InChIKey is UEGYKHADPUVXSF-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-10-9-15(2,3)7-5-11(10)16-14(20)17-12-6-8-18(4)13(12)19/h10-12H,5-9H2,1-4H3,(H2,16,17,20)/t10-,11-,12+/m1/s1.
What are the key properties of 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea?
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea has a molecular weight of 281.40 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(1R,2R)-2,4,4-trimethylcyclohexyl]urea is sourced from PubChem (CID 124739941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).