methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate

C20H27NO3 — CID 11255957

IUPACmethyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1ccccc1
InChIInChI=1S/C20H27NO3/c1-24-18(23)10-6-5-9-17(22)19-14-11-12-15(13-14)20(19)21-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-21H,5-6,9-13H2,1H3/t14-,15+,19+,20-/m0/s1
InChIKeyPATHCUZMJGEBSW-BWMZKYQQSA-N
MW329.44 g/mol
LogP3.82
Rot. Bonds8

About methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate

methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate (PubChem CID 11255957) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
PubChem CID11255957
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namemethyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1ccccc1
InChIInChI=1S/C20H27NO3/c1-24-18(23)10-6-5-9-17(22)19-14-11-12-15(13-14)20(19)21-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-21H,5-6,9-13H2,1H3/t14-,15+,19+,20-/m0/s1
InChIKeyPATHCUZMJGEBSW-BWMZKYQQSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
CID 11414134
methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
CID 10916280
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
methyl 9-anilino-8-methoxy-9-oxononanoate
CID 59316213
methyl 13-(phenylcarbamoyloxy)tridecanoate
CID 4152739
3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid
CID 122044240
methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 91335283
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
The IUPAC name of methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate (CID 11255957) is methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate is COC(=O)CCCCC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1ccccc1.
What is the InChIKey of methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
The InChIKey is PATHCUZMJGEBSW-BWMZKYQQSA-N. The full InChI is InChI=1S/C20H27NO3/c1-24-18(23)10-6-5-9-17(22)19-14-11-12-15(13-14)20(19)21-16-7-3-2-4-8-16/h2-4,7-8,14-15,19-21H,5-6,9-13H2,1H3/t14-,15+,19+,20-/m0/s1.
What are the key properties of methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate has a molecular weight of 329.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate is sourced from PubChem (CID 11255957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).