[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate

C19H31ClNO5P — CID 71070557

IUPAC[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCCCc1ccc(O[C@@H]2CN[C@H](COP(=O)(O)O)C2)c(Cl)c1
InChIInChI=1S/C19H31ClNO5P/c1-2-3-4-5-6-7-8-15-9-10-19(18(20)11-15)26-17-12-16(21-13-17)14-25-27(22,23)24/h9-11,16-17,21H,2-8,12-14H2,1H3,(H2,22,23,24)/t16-,17-/m0/s1
InChIKeyYVNCVGOTPOQHGM-IRXDYDNUSA-N
MW419.89 g/mol
LogP4.46
Rot. Bonds12

About [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 71070557) has the molecular formula C19H31ClNO5P and a molecular weight of 419.89 g/mol. Its IUPAC name is [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID71070557
Molecular FormulaC19H31ClNO5P
Molecular Weight419.89 g/mol
Exact Mass419.16
IUPAC Name[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCCCc1ccc(O[C@@H]2CN[C@H](COP(=O)(O)O)C2)c(Cl)c1
InChIInChI=1S/C19H31ClNO5P/c1-2-3-4-5-6-7-8-15-9-10-19(18(20)11-15)26-17-12-16(21-13-17)14-25-27(22,23)24/h9-11,16-17,21H,2-8,12-14H2,1H3,(H2,22,23,24)/t16-,17-/m0/s1
InChIKeyYVNCVGOTPOQHGM-IRXDYDNUSA-N
XLogP4.46
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid
CID 25005854
[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 143734012
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 155558450
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
methyl 2-chloro-4-octylbenzoate
CID 135308122
2-chloro-4-octylphenol;pyrrolidin-2-ylmethanol
CID 143734026
3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-amine
CID 115005357
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
methyl 4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylate
CID 53410403
(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine
CID 86322321

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 71070557) is [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate is CCCCCCCCc1ccc(O[C@@H]2CN[C@H](COP(=O)(O)O)C2)c(Cl)c1.
What is the InChIKey of [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is YVNCVGOTPOQHGM-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31ClNO5P/c1-2-3-4-5-6-7-8-15-9-10-19(18(20)11-15)26-17-12-16(21-13-17)14-25-27(22,23)24/h9-11,16-17,21H,2-8,12-14H2,1H3,(H2,22,23,24)/t16-,17-/m0/s1.
What are the key properties of [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 419.89 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71070557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).