1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea

C15H28N2O3 — CID 129492497

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@H]1OCC[C@@H]1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-10-12(6-8-19-10)17-14(18)16-9-11-5-7-20-13(11)15(2,3)4/h10-13H,5-9H2,1-4H3,(H2,16,17,18)/t10-,11-,12+,13+/m1/s1
InChIKeyNXJBDGYVMGUQOC-NDBYEHHHSA-N
MW284.40 g/mol
LogP1.91
Rot. Bonds3

About 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea (PubChem CID 129492497) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
PubChem CID129492497
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@H]1OCC[C@@H]1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-10-12(6-8-19-10)17-14(18)16-9-11-5-7-20-13(11)15(2,3)4/h10-13H,5-9H2,1-4H3,(H2,16,17,18)/t10-,11-,12+,13+/m1/s1
InChIKeyNXJBDGYVMGUQOC-NDBYEHHHSA-N
XLogP1.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea with MolForge

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Related Compounds

1-Methyl-3-[(2-propan-2-yloxolan-3-yl)methyl]urea
CID 71977298
1-(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea
CID 75373155
1-[2-(Cyclopropylmethoxy)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 75422165
1-(Cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 71874166
1-(Cyclopropylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 71874167
1-(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-ethylcyclopropyl)methyl]urea
CID 71924049
N-[(2-tert-butyloxolan-3-yl)methyl]-3-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide
CID 71978397
1-Cyclobutyl-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 72001204
1-(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(2-methylcyclopropyl)urea
CID 72001219
1-(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(2-methylpropoxy)propan-2-yl]urea
CID 72001223
N-[(2-tert-butyloxolan-3-yl)methyl]-3-(diethylamino)pyrrolidine-1-carboxamide
CID 72116433
3-(7,7-Dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(oxolan-2-ylmethyl)-1-prop-2-ynylurea
CID 72127259

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea (CID 129492497) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea is C[C@H]1OCC[C@@H]1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
The InChIKey is NXJBDGYVMGUQOC-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-10-12(6-8-19-10)17-14(18)16-9-11-5-7-20-13(11)15(2,3)4/h10-13H,5-9H2,1-4H3,(H2,16,17,18)/t10-,11-,12+,13+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea has a molecular weight of 284.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea is sourced from PubChem (CID 129492497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).