pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C22H27NO4 — CID 21174168

IUPACpentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2
InChIInChI=1S/C22H27NO4/c1-3-4-5-12-26-21(25)18-17-10-11-22(27-17)14-23(20(24)19(18)22)13-16-8-6-15(2)7-9-16/h6-11,17-19H,3-5,12-14H2,1-2H3/t17-,18+,19-,22+/m0/s1
InChIKeyAAUKZPASJWWBTG-LMVRJCEZSA-N
MW369.46 g/mol
LogP3.01
Rot. Bonds7

About pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 21174168) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID21174168
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namepentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2
InChIInChI=1S/C22H27NO4/c1-3-4-5-12-26-21(25)18-17-10-11-22(27-17)14-23(20(24)19(18)22)13-16-8-6-15(2)7-9-16/h6-11,17-19H,3-5,12-14H2,1-2H3/t17-,18+,19-,22+/m0/s1
InChIKeyAAUKZPASJWWBTG-LMVRJCEZSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174158
butyl (5S,6R,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91654043
pentyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100816408
propyl (1S,5R,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174043
propan-2-yl (1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083121
propan-2-yl (1R,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350456
pentyl (1S,5R,6R,7R)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2037304
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764
butyl (5R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810235
butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98142813
butyl (1S,5R,7S)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154809197
butyl (1S,5R,6S,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389660

Frequently Asked Questions

What is the IUPAC name of pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 21174168) is pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4ccc(C)cc4)C(=O)[C@H]13)O2.
What is the InChIKey of pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is AAUKZPASJWWBTG-LMVRJCEZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-5-12-26-21(25)18-17-10-11-22(27-17)14-23(20(24)19(18)22)13-16-8-6-15(2)7-9-16/h6-11,17-19H,3-5,12-14H2,1-2H3/t17-,18+,19-,22+/m0/s1.
What are the key properties of pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (1S,5R,6S,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 21174168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).