1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

C14H27N3O — CID 11943302

IUPAC1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C
InChIInChI=1S/C14H27N3O/c1-4-11-9-17-6-5-12(11)7-13(17)8-15-14(18)16-10(2)3/h10-13H,4-9H2,1-3H3,(H2,15,16,18)/t11-,12-,13+/m0/s1
InChIKeyCBOPFLRLQNFPLV-RWMBFGLXSA-N
MW253.39 g/mol
LogP1.81
Rot. Bonds4

About 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 11943302) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID11943302
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C
InChIInChI=1S/C14H27N3O/c1-4-11-9-17-6-5-12(11)7-13(17)8-15-14(18)16-10(2)3/h10-13H,4-9H2,1-3H3,(H2,15,16,18)/t11-,12-,13+/m0/s1
InChIKeyCBOPFLRLQNFPLV-RWMBFGLXSA-N
XLogP1.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 11943302) is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C.
What is the InChIKey of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is CBOPFLRLQNFPLV-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H27N3O/c1-4-11-9-17-6-5-12(11)7-13(17)8-15-14(18)16-10(2)3/h10-13H,4-9H2,1-3H3,(H2,15,16,18)/t11-,12-,13+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 253.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 11943302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).