N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide

C18H21NO5 — CID 11727269

IUPACN-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)[C@H]1C(=O)[C@H]2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-9-19(12(2)20)15-16(21)14-11-23-18(24-14)17(15)22-10-13-7-5-4-6-8-13/h3-8,14-15,17-18H,1,9-11H2,2H3/t14-,15+,17+,18-/m1/s1
InChIKeyCRRRHGORTKTCNI-MXSMSXNCSA-N
MW331.37 g/mol
LogP1.30
Rot. Bonds6

About N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide

N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide (PubChem CID 11727269) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
PubChem CID11727269
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC NameN-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)[C@H]1C(=O)[C@H]2CO[C@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-9-19(12(2)20)15-16(21)14-11-23-18(24-14)17(15)22-10-13-7-5-4-6-8-13/h3-8,14-15,17-18H,1,9-11H2,2H3/t14-,15+,17+,18-/m1/s1
InChIKeyCRRRHGORTKTCNI-MXSMSXNCSA-N
XLogP1.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide with MolForge

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Related Compounds

[3-(Ethoxymethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-dioxan-4-yl)methanone
CID 121561526
methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11047585
(2R)-2-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylmethoxyacetamide
CID 134874797
tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969915
N-[(4aR,6R,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 13832781
N-[(4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 13832782
benzyl (3aS,7aS)-2,2-dimethyl-7-oxo-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171558636
N-(6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 309722
methyl (1S,4R,5R,7R)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10453410
[(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11100846
N-[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11438619
methyl (1S,4S,5R,7S)-3-benzyl-2-oxo-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11741507

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
The IUPAC name of N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide (CID 11727269) is N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
The canonical SMILES for N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide is C=CCN(C(C)=O)[C@H]1C(=O)[C@H]2CO[C@H](O2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
The InChIKey is CRRRHGORTKTCNI-MXSMSXNCSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-9-19(12(2)20)15-16(21)14-11-23-18(24-14)17(15)22-10-13-7-5-4-6-8-13/h3-8,14-15,17-18H,1,9-11H2,2H3/t14-,15+,17+,18-/m1/s1.
What are the key properties of N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide?
N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide has a molecular weight of 331.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 11727269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).