[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid

C29H28N2O5S — CID 68687413

IUPAC[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid
SMILESNc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1C(c1cccc2ccccc12)S(=O)O
InChIInChI=1S/C29H28N2O5S/c30-27-14-13-22(36-23-15-16-31(18-23)29(32)35-19-20-7-2-1-3-8-20)17-26(27)28(37(33)34)25-12-6-10-21-9-4-5-11-24(21)25/h1-14,17,23,28H,15-16,18-19,30H2,(H,33,34)
InChIKeyIMHVGYUXABOVQD-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.52
Rot. Bonds7

About [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid

[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid (PubChem CID 68687413) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid.

Molecular Properties

Compound Name[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid
PubChem CID68687413
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Name[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid
SMILESNc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1C(c1cccc2ccccc12)S(=O)O
InChIInChI=1S/C29H28N2O5S/c30-27-14-13-22(36-23-15-16-31(18-23)29(32)35-19-20-7-2-1-3-8-20)17-26(27)28(37(33)34)25-12-6-10-21-9-4-5-11-24(21)25/h1-14,17,23,28H,15-16,18-19,30H2,(H,33,34)
InChIKeyIMHVGYUXABOVQD-UHFFFAOYSA-N
XLogP5.52
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl-[2-nitro-5-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyphenyl]methanesulfinate
CID 68690350
benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate
CID 163546018
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
benzyl (3R,4R)-4-(3-chlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 70544615
benzyl (3S)-3-[(2S)-2-naphthalen-1-ylpropyl]piperidine-1-carboxylate
CID 58422854
benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
CID 121017645
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716
benzyl 3-pyrazin-2-yloxypyrrolidine-1-carboxylate
CID 90636253
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid?
The IUPAC name of [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid (CID 68687413) is [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid.
What is the SMILES notation for [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid?
The canonical SMILES for [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid is Nc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1C(c1cccc2ccccc12)S(=O)O.
What is the InChIKey of [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid?
The InChIKey is IMHVGYUXABOVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c30-27-14-13-22(36-23-15-16-31(18-23)29(32)35-19-20-7-2-1-3-8-20)17-26(27)28(37(33)34)25-12-6-10-21-9-4-5-11-24(21)25/h1-14,17,23,28H,15-16,18-19,30H2,(H,33,34).
What are the key properties of [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid?
[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid has a molecular weight of 516.62 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid is sourced from PubChem (CID 68687413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).