1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

C15H26N2O — CID 124858894

IUPAC1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESC[C@@H]1C[C@@H]1NC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26N2O/c1-9-7-11(9)16-13(18)17-12-8-10-5-6-15(12,4)14(10,2)3/h9-12H,5-8H2,1-4H3,(H2,16,17,18)/t9-,10-,11+,12-,15-/m1/s1
InChIKeySJUFPSVPUBCCEO-BJIWRROBSA-N
MW250.39 g/mol
LogP2.91
Rot. Bonds2

About 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea

1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 124858894) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID124858894
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
SMILESC[C@@H]1C[C@@H]1NC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H26N2O/c1-9-7-11(9)16-13(18)17-12-8-10-5-6-15(12,4)14(10,2)3/h9-12H,5-8H2,1-4H3,(H2,16,17,18)/t9-,10-,11+,12-,15-/m1/s1
InChIKeySJUFPSVPUBCCEO-BJIWRROBSA-N
XLogP2.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea (CID 124858894) is 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is C[C@@H]1C[C@@H]1NC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is SJUFPSVPUBCCEO-BJIWRROBSA-N. The full InChI is InChI=1S/C15H26N2O/c1-9-7-11(9)16-13(18)17-12-8-10-5-6-15(12,4)14(10,2)3/h9-12H,5-8H2,1-4H3,(H2,16,17,18)/t9-,10-,11+,12-,15-/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea?
1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 250.39 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclopropyl]-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 124858894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).