benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate

C29H26N2O6S — CID 163546018

IUPACbenzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate
SMILESO=Nc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1CS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C29H26N2O6S/c32-29(36-19-21-7-2-1-3-8-21)31-16-15-25(18-31)37-24-13-14-27(30-33)23(17-24)20-38(34,35)28-12-6-10-22-9-4-5-11-26(22)28/h1-14,17,25H,15-16,18-20H2
InChIKeyFFBWTEJFDPAGNI-UHFFFAOYSA-N
MW530.60 g/mol
LogP6.00
Rot. Bonds8

About benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate

benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate (PubChem CID 163546018) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate
PubChem CID163546018
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Namebenzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate
SMILESO=Nc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1CS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C29H26N2O6S/c32-29(36-19-21-7-2-1-3-8-21)31-16-15-25(18-31)37-24-13-14-27(30-33)23(17-24)20-38(34,35)28-12-6-10-22-9-4-5-11-26(22)28/h1-14,17,25H,15-16,18-20H2
InChIKeyFFBWTEJFDPAGNI-UHFFFAOYSA-N
XLogP6.00
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-5-(1-phenylmethoxycarbonylpyrrolidin-3-yl)oxyphenyl]-naphthalen-1-ylmethanesulfinic acid
CID 68687413
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
CID 121017645
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
CID 163827894
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
benzyl 3-(2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 67294156
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate (CID 163546018) is benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate is O=Nc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1CS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate?
The InChIKey is FFBWTEJFDPAGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S/c32-29(36-19-21-7-2-1-3-8-21)31-16-15-25(18-31)37-24-13-14-27(30-33)23(17-24)20-38(34,35)28-12-6-10-22-9-4-5-11-26(22)28/h1-14,17,25H,15-16,18-20H2.
What are the key properties of benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate?
benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(naphthalen-1-ylsulfonylmethyl)-4-nitrosophenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163546018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).