methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate

C18H31NO3 — CID 91033974

IUPACmethyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
SMILESCCCONC1[C@H]2CC[C@H](C2)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C18H31NO3/c1-3-12-22-19-18-15-11-10-14(13-15)16(18)8-6-4-5-7-9-17(20)21-2/h4,6,14-16,18-19H,3,5,7-13H2,1-2H3/b6-4-/t14-,15+,16+,18?/m1/s1
InChIKeyINPBNDZGQFPDTP-XSDDTXBKSA-N
MW309.45 g/mol
LogP3.62
Rot. Bonds10

About methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate (PubChem CID 91033974) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
PubChem CID91033974
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namemethyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
SMILESCCCONC1[C@H]2CC[C@H](C2)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C18H31NO3/c1-3-12-22-19-18-15-11-10-14(13-15)16(18)8-6-4-5-7-9-17(20)21-2/h4,6,14-16,18-19H,3,5,7-13H2,1-2H3/b6-4-/t14-,15+,16+,18?/m1/s1
InChIKeyINPBNDZGQFPDTP-XSDDTXBKSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860
methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
CID 90823831
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
methyl dec-5-enoate
CID 54534253
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184
methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 90794857
methyl (Z)-undec-5-enoate
CID 11469683
methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methyl dodec-5-enoate
CID 86010951
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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate (CID 91033974) is methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate is CCCONC1[C@H]2CC[C@H](C2)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
The InChIKey is INPBNDZGQFPDTP-XSDDTXBKSA-N. The full InChI is InChI=1S/C18H31NO3/c1-3-12-22-19-18-15-11-10-14(13-15)16(18)8-6-4-5-7-9-17(20)21-2/h4,6,14-16,18-19H,3,5,7-13H2,1-2H3/b6-4-/t14-,15+,16+,18?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate has a molecular weight of 309.45 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate is sourced from PubChem (CID 91033974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).