propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate

C16H23NO4S — CID 134144366

IUPACpropan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate
SMILESCC(C)OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-13(2)21-16(18)15-10-6-7-11-17(15)22(19,20)12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
InChIKeyBFYSHDJGPAAHAK-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.32
Rot. Bonds5

About propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate

propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate (PubChem CID 134144366) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate
PubChem CID134144366
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namepropan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate
SMILESCC(C)OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-13(2)21-16(18)15-10-6-7-11-17(15)22(19,20)12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
InChIKeyBFYSHDJGPAAHAK-UHFFFAOYSA-N
XLogP2.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9866557
1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 1-benzyl-4-phenyl-butyl ester
CID 44365447
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280766
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
Methyl 2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
ethyl 4-(cyclopropylmethyl)-1-{[(E)-2-phenylvinyl]sulfonyl}piperidine-4-carboxylate
CID 16187939
Ethyl 1-(Benzylsulfonyl)piperidine-2-carboxylate
CID 3827638
Ethyl 1-(phenylsulfonyl)piperidine-2-carboxylate
CID 10732772
methyl (2S)-2-[benzyl(2-methoxyethylsulfonyl)amino]-3-methylbutanoate
CID 44602043
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate?
The IUPAC name of propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate (CID 134144366) is propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate is CC(C)OC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate?
The InChIKey is BFYSHDJGPAAHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13(2)21-16(18)15-10-6-7-11-17(15)22(19,20)12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3.
What are the key properties of propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate?
propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 134144366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).