methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate

C20H31NO4 — CID 57269093

IUPACmethyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate
SMILESCCCCCC(O)C=CC1=CC[C@@H]2CC(NOCCC(=O)OC)=C[C@@H]12
InChIInChI=1S/C20H31NO4/c1-3-4-5-6-18(22)10-9-15-7-8-16-13-17(14-19(15)16)21-25-12-11-20(23)24-2/h7,9-10,14,16,18-19,21-22H,3-6,8,11-13H2,1-2H3/t16-,18?,19+/m1/s1
InChIKeyGFPJNCXCMJHVIY-WDOSNPKHSA-N
MW349.47 g/mol
LogP3.42
Rot. Bonds11

About methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate

methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate (PubChem CID 57269093) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate
PubChem CID57269093
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namemethyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate
SMILESCCCCCC(O)C=CC1=CC[C@@H]2CC(NOCCC(=O)OC)=C[C@@H]12
InChIInChI=1S/C20H31NO4/c1-3-4-5-6-18(22)10-9-15-7-8-16-13-17(14-19(15)16)21-25-12-11-20(23)24-2/h7,9-10,14,16,18-19,21-22H,3-6,8,11-13H2,1-2H3/t16-,18?,19+/m1/s1
InChIKeyGFPJNCXCMJHVIY-WDOSNPKHSA-N
XLogP3.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide
CID 57246056
methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
CID 88693197
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54398772
4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile
CID 56984365
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54152503
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate?
The IUPAC name of methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate (CID 57269093) is methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate.
What is the SMILES notation for methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate?
The canonical SMILES for methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate is CCCCCC(O)C=CC1=CC[C@@H]2CC(NOCCC(=O)OC)=C[C@@H]12.
What is the InChIKey of methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate?
The InChIKey is GFPJNCXCMJHVIY-WDOSNPKHSA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-4-5-6-18(22)10-9-15-7-8-16-13-17(14-19(15)16)21-25-12-11-20(23)24-2/h7,9-10,14,16,18-19,21-22H,3-6,8,11-13H2,1-2H3/t16-,18?,19+/m1/s1.
What are the key properties of methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate?
methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate has a molecular weight of 349.47 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate is sourced from PubChem (CID 57269093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).