3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea

C17H32N2O3 — CID 129429818

IUPAC3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
SMILESCCC1(CC)[C@H](NC(=O)N(C)CC2CC(O)C2)[C@H](C)[C@H]1OC
InChIInChI=1S/C17H32N2O3/c1-6-17(7-2)14(11(3)15(17)22-5)18-16(21)19(4)10-12-8-13(20)9-12/h11-15,20H,6-10H2,1-5H3,(H,18,21)/t11-,12?,13?,14+,15+/m0/s1
InChIKeyWUJZHEZIWHZPMG-HTXSYXIBSA-N
MW312.45 g/mol
LogP2.24
Rot. Bonds6

About 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea

3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea (PubChem CID 129429818) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
PubChem CID129429818
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
SMILESCCC1(CC)[C@H](NC(=O)N(C)CC2CC(O)C2)[C@H](C)[C@H]1OC
InChIInChI=1S/C17H32N2O3/c1-6-17(7-2)14(11(3)15(17)22-5)18-16(21)19(4)10-12-8-13(20)9-12/h11-15,20H,6-10H2,1-5H3,(H,18,21)/t11-,12?,13?,14+,15+/m0/s1
InChIKeyWUJZHEZIWHZPMG-HTXSYXIBSA-N
XLogP2.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
The IUPAC name of 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea (CID 129429818) is 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea is CCC1(CC)[C@H](NC(=O)N(C)CC2CC(O)C2)[C@H](C)[C@H]1OC.
What is the InChIKey of 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
The InChIKey is WUJZHEZIWHZPMG-HTXSYXIBSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-6-17(7-2)14(11(3)15(17)22-5)18-16(21)19(4)10-12-8-13(20)9-12/h11-15,20H,6-10H2,1-5H3,(H,18,21)/t11-,12?,13?,14+,15+/m0/s1.
What are the key properties of 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea?
3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea has a molecular weight of 312.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S)-2,2-diethyl-3-methoxy-4-methylcyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea is sourced from PubChem (CID 129429818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).