[1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate

C20H33N2O5P — CID 137481247

IUPAC[1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CN2CCC(COP(=O)(O)O)C2=O)cc1N
InChIInChI=1S/C20H33N2O5P/c1-2-3-4-5-6-7-8-17-10-9-16(13-19(17)21)14-22-12-11-18(20(22)23)15-27-28(24,25)26/h9-10,13,18H,2-8,11-12,14-15,21H2,1H3,(H2,24,25,26)
InChIKeyLVBVOPKKJZXLCA-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.63
Rot. Bonds12

About [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate

[1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate (PubChem CID 137481247) has the molecular formula C20H33N2O5P and a molecular weight of 412.47 g/mol. Its IUPAC name is [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate
PubChem CID137481247
Molecular FormulaC20H33N2O5P
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name[1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate
SMILESCCCCCCCCc1ccc(CN2CCC(COP(=O)(O)O)C2=O)cc1N
InChIInChI=1S/C20H33N2O5P/c1-2-3-4-5-6-7-8-17-10-9-16(13-19(17)21)14-22-12-11-18(20(22)23)15-27-28(24,25)26/h9-10,13,18H,2-8,11-12,14-15,21H2,1H3,(H2,24,25,26)
InChIKeyLVBVOPKKJZXLCA-UHFFFAOYSA-N
XLogP3.63
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-hexylaniline
CID 22065589
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357378
5-chloro-2-dodecylaniline
CID 139793979
ethyl 3-amino-4-pentylbenzoate
CID 86672311
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 143734012
4-decyl-6-octylnaphthalen-1-amine
CID 139692308
[(2S)-2-amino-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propyl] dihydrogen phosphate
CID 25192006
[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 71070557
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 115557377

Frequently Asked Questions

What is the IUPAC name of [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate (CID 137481247) is [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate is CCCCCCCCc1ccc(CN2CCC(COP(=O)(O)O)C2=O)cc1N.
What is the InChIKey of [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate?
The InChIKey is LVBVOPKKJZXLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O5P/c1-2-3-4-5-6-7-8-17-10-9-16(13-19(17)21)14-22-12-11-18(20(22)23)15-27-28(24,25)26/h9-10,13,18H,2-8,11-12,14-15,21H2,1H3,(H2,24,25,26).
What are the key properties of [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate?
[1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate has a molecular weight of 412.47 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-amino-4-octylphenyl)methyl]-2-oxopyrrolidin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137481247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).