1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C12H20N2O3 — CID 98227718

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NCC1(CO)CC1)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C12H20N2O3/c15-7-12(3-4-12)6-13-11(16)14-9-5-8-1-2-10(9)17-8/h8-10,15H,1-7H2,(H2,13,14,16)/t8-,9-,10-/m1/s1
InChIKeyMQBBRRHLVYKHLC-OPRDCNLKSA-N
MW240.30 g/mol
LogP0.38
Rot. Bonds4

About 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 98227718) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID98227718
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NCC1(CO)CC1)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C12H20N2O3/c15-7-12(3-4-12)6-13-11(16)14-9-5-8-1-2-10(9)17-8/h8-10,15H,1-7H2,(H2,13,14,16)/t8-,9-,10-/m1/s1
InChIKeyMQBBRRHLVYKHLC-OPRDCNLKSA-N
XLogP0.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea with MolForge

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Related Compounds

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378688
1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311471
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 129378614
1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80720753
5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 80720484
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061
1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 124843904
5-methyl-3-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]hexanoic acid
CID 80715313
(2R)-4-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 107828477

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 98227718) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(NCC1(CO)CC1)N[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is MQBBRRHLVYKHLC-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-7-12(3-4-12)6-13-11(16)14-9-5-8-1-2-10(9)17-8/h8-10,15H,1-7H2,(H2,13,14,16)/t8-,9-,10-/m1/s1.
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 240.30 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 98227718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).