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

C15H26N2O3 — CID 129378688

IUPAC1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NCC1(O)CCCCCC1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H26N2O3/c18-14(17-12-9-11-5-6-13(12)20-11)16-10-15(19)7-3-1-2-4-8-15/h11-13,19H,1-10H2,(H2,16,17,18)/t11-,12+,13-/m1/s1
InChIKeyRMQMMROEVNHQCQ-FRRDWIJNSA-N
MW282.38 g/mol
LogP1.69
Rot. Bonds3

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

1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129378688) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID129378688
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(NCC1(O)CCCCCC1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H26N2O3/c18-14(17-12-9-11-5-6-13(12)20-11)16-10-15(19)7-3-1-2-4-8-15/h11-13,19H,1-10H2,(H2,16,17,18)/t11-,12+,13-/m1/s1
InChIKeyRMQMMROEVNHQCQ-FRRDWIJNSA-N
XLogP1.69
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98227718
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
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
1-cyclobutyl-3-[(1-hydroxycyclopentyl)methyl]urea
CID 115642235
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061
5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 80720484
1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 124843904
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849960

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129378688) is 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(NCC1(O)CCCCCC1)N[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is RMQMMROEVNHQCQ-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H26N2O3/c18-14(17-12-9-11-5-6-13(12)20-11)16-10-15(19)7-3-1-2-4-8-15/h11-13,19H,1-10H2,(H2,16,17,18)/t11-,12+,13-/m1/s1.
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 282.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129378688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).