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

C18H28N2O3 — CID 99827847

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea
SMILESCOCc1ccccc1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-18(2,3)16-13(9-10-23-16)11-19-17(21)20-15-8-6-5-7-14(15)12-22-4/h5-8,13,16H,9-12H2,1-4H3,(H2,19,20,21)/t13-,16+/m1/s1
InChIKeyODGYERHTUXVZOH-CJNGLKHVSA-N
MW320.43 g/mol
LogP3.41
Rot. Bonds5

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

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea (PubChem CID 99827847) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea
PubChem CID99827847
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea
SMILESCOCc1ccccc1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-18(2,3)16-13(9-10-23-16)11-19-17(21)20-15-8-6-5-7-14(15)12-22-4/h5-8,13,16H,9-12H2,1-4H3,(H2,19,20,21)/t13-,16+/m1/s1
InChIKeyODGYERHTUXVZOH-CJNGLKHVSA-N
XLogP3.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(4-methyl-3-pyridinyl)urea
CID 128996574
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(3-fluoro-4-pyridinyl)urea
CID 128999282
2-amino-2-cyclopropyl-N-[2-(methoxymethyl)phenyl]propanamide
CID 54924986
N-tert-butyl-2-[[2-(methoxymethyl)phenyl]carbamoylamino]acetamide
CID 86989240
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 128999486
1-[2-(methoxymethyl)phenyl]-3-methylurea
CID 115582115
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 86817437
3-[[2-(methoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031233
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129492497
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
1-[2-(methylsulfanylmethyl)phenyl]-3-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]urea
CID 129398671
1-[2-(ethoxymethyl)phenyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94198923

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea (CID 99827847) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea is COCc1ccccc1NC(=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-[2-(methoxymethyl)phenyl]urea?
The InChIKey is ODGYERHTUXVZOH-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)16-13(9-10-23-16)11-19-17(21)20-15-8-6-5-7-14(15)12-22-4/h5-8,13,16H,9-12H2,1-4H3,(H2,19,20,21)/t13-,16+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[2-(methoxymethyl)phenyl]urea has a molecular weight of 320.43 g/mol, XLogP of 3.41, 5 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-[2-(methoxymethyl)phenyl]urea is sourced from PubChem (CID 99827847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).