1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea

C14H23N3O5 — CID 74419566

IUPAC1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1C2COC(O2)C(N2CCOCC2)C1O
InChIInChI=1S/C14H23N3O5/c1-2-3-15-14(19)16-10-9-8-21-13(22-9)11(12(10)18)17-4-6-20-7-5-17/h2,9-13,18H,1,3-8H2,(H2,15,16,19)
InChIKeyVDTOFIAWBIWPET-UHFFFAOYSA-N
MW313.35 g/mol
LogP-1.34
Rot. Bonds4

About 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea

1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea (PubChem CID 74419566) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
PubChem CID74419566
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1C2COC(O2)C(N2CCOCC2)C1O
InChIInChI=1S/C14H23N3O5/c1-2-3-15-14(19)16-10-9-8-21-13(22-9)11(12(10)18)17-4-6-20-7-5-17/h2,9-13,18H,1,3-8H2,(H2,15,16,19)
InChIKeyVDTOFIAWBIWPET-UHFFFAOYSA-N
XLogP-1.34
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25338249
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 163148720
2-(cyclopropylmethylamino)-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419552
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314865
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
CID 74419458
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419460
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960538
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162796480
methyl 1-[3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 74577127
methyl 1-[(1R,2S,3S,4S,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 162796696
4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419548
1-(4-hydroxycyclohexyl)-3-prop-2-enylurea
CID 130701517

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
The IUPAC name of 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea (CID 74419566) is 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea is C=CCNC(=O)NC1C2COC(O2)C(N2CCOCC2)C1O.
What is the InChIKey of 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
The InChIKey is VDTOFIAWBIWPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-2-3-15-14(19)16-10-9-8-21-13(22-9)11(12(10)18)17-4-6-20-7-5-17/h2,9-13,18H,1,3-8H2,(H2,15,16,19).
What are the key properties of 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea?
1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea has a molecular weight of 313.35 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea is sourced from PubChem (CID 74419566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).