1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea

C16H32N2O3 — CID 97326278

IUPAC1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea
SMILESCO[C@]1(C)C[C@H](NC(=O)N(CC(C)(C)O)C(C)C)C1(C)C
InChIInChI=1S/C16H32N2O3/c1-11(2)18(10-14(3,4)20)13(19)17-12-9-16(7,21-8)15(12,5)6/h11-12,20H,9-10H2,1-8H3,(H,17,19)/t12-,16+/m0/s1
InChIKeyUVTKLXHBMLUIRY-BLLLJJGKSA-N
MW300.44 g/mol
LogP2.38
Rot. Bonds5

About 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea

1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea (PubChem CID 97326278) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea
PubChem CID97326278
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea
SMILESCO[C@]1(C)C[C@H](NC(=O)N(CC(C)(C)O)C(C)C)C1(C)C
InChIInChI=1S/C16H32N2O3/c1-11(2)18(10-14(3,4)20)13(19)17-12-9-16(7,21-8)15(12,5)6/h11-12,20H,9-10H2,1-8H3,(H,17,19)/t12-,16+/m0/s1
InChIKeyUVTKLXHBMLUIRY-BLLLJJGKSA-N
XLogP2.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea (CID 97326278) is 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea is CO[C@]1(C)C[C@H](NC(=O)N(CC(C)(C)O)C(C)C)C1(C)C.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea?
The InChIKey is UVTKLXHBMLUIRY-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-11(2)18(10-14(3,4)20)13(19)17-12-9-16(7,21-8)15(12,5)6/h11-12,20H,9-10H2,1-8H3,(H,17,19)/t12-,16+/m0/s1.
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea?
1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea has a molecular weight of 300.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-3-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-propan-2-ylurea is sourced from PubChem (CID 97326278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).