3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea

C18H33N3O2 — CID 71868540

IUPAC3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea
SMILESCOC1(C)CC(N(C)C(=O)NCC2CCN(C3CC3)C2)C1(C)C
InChIInChI=1S/C18H33N3O2/c1-17(2)15(10-18(17,3)23-5)20(4)16(22)19-11-13-8-9-21(12-13)14-6-7-14/h13-15H,6-12H2,1-5H3,(H,19,22)
InChIKeyXHTCQYWVNMSCOA-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.32
Rot. Bonds5

About 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea

3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea (PubChem CID 71868540) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea.

Molecular Properties

Compound Name3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea
PubChem CID71868540
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea
SMILESCOC1(C)CC(N(C)C(=O)NCC2CCN(C3CC3)C2)C1(C)C
InChIInChI=1S/C18H33N3O2/c1-17(2)15(10-18(17,3)23-5)20(4)16(22)19-11-13-8-9-21(12-13)14-6-7-14/h13-15H,6-12H2,1-5H3,(H,19,22)
InChIKeyXHTCQYWVNMSCOA-UHFFFAOYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
The IUPAC name of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea (CID 71868540) is 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea.
What is the SMILES notation for 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
The canonical SMILES for 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea is COC1(C)CC(N(C)C(=O)NCC2CCN(C3CC3)C2)C1(C)C.
What is the InChIKey of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
The InChIKey is XHTCQYWVNMSCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-17(2)15(10-18(17,3)23-5)20(4)16(22)19-11-13-8-9-21(12-13)14-6-7-14/h13-15H,6-12H2,1-5H3,(H,19,22).
What are the key properties of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea?
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea has a molecular weight of 323.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methylurea is sourced from PubChem (CID 71868540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).