[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate

C14H18N3O5P — CID 175909303

IUPAC[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
SMILESC[C@H](NC(=O)C1CC(OP(=O)(O)O)CN1)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N3O5P/c1-9(11-4-2-10(7-15)3-5-11)17-14(18)13-6-12(8-16-13)22-23(19,20)21/h2-5,9,12-13,16H,6,8H2,1H3,(H,17,18)(H2,19,20,21)/t9-,12?,13?/m0/s1
InChIKeyWBSWXVXNHYTTBA-ALXWSUNGSA-N
MW339.29 g/mol
LogP0.58
Rot. Bonds5

About [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate

[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate (PubChem CID 175909303) has the molecular formula C14H18N3O5P and a molecular weight of 339.29 g/mol. Its IUPAC name is [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
PubChem CID175909303
Molecular FormulaC14H18N3O5P
Molecular Weight339.29 g/mol
Exact Mass339.10
IUPAC Name[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
SMILESC[C@H](NC(=O)C1CC(OP(=O)(O)O)CN1)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N3O5P/c1-9(11-4-2-10(7-15)3-5-11)17-14(18)13-6-12(8-16-13)22-23(19,20)21/h2-5,9,12-13,16H,6,8H2,1H3,(H,17,18)(H2,19,20,21)/t9-,12?,13?/m0/s1
InChIKeyWBSWXVXNHYTTBA-ALXWSUNGSA-N
XLogP0.58
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81349681
4-methoxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 61213616
N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438638
4-methoxy-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 61214153
N-[1-(4-cyanophenyl)ethyl]pyrrolidine-3-carboxamide
CID 55150795
N-[1-(4-cyanophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 63715441
3-methylbutan-2-yl [(3R,5S)-5-[[(1S)-1-[4-(3-methylbut-2-en-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] carbonate
CID 170295804
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 61215075
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
N-[1-(furan-2-yl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 61213451
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81366720

Frequently Asked Questions

What is the IUPAC name of [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?
The IUPAC name of [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate (CID 175909303) is [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate.
What is the SMILES notation for [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?
The canonical SMILES for [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate is C[C@H](NC(=O)C1CC(OP(=O)(O)O)CN1)c1ccc(C#N)cc1.
What is the InChIKey of [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?
The InChIKey is WBSWXVXNHYTTBA-ALXWSUNGSA-N. The full InChI is InChI=1S/C14H18N3O5P/c1-9(11-4-2-10(7-15)3-5-11)17-14(18)13-6-12(8-16-13)22-23(19,20)21/h2-5,9,12-13,16H,6,8H2,1H3,(H,17,18)(H2,19,20,21)/t9-,12?,13?/m0/s1.
What are the key properties of [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?
[5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate has a molecular weight of 339.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 175909303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).