tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate

C20H31ClN2O5S — CID 59419828

IUPACtert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N(CCCOS(C)(=O)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H31ClN2O5S/c1-20(2,3)28-19(24)22-11-6-10-18(15-22)23(12-7-13-27-29(4,25)26)17-9-5-8-16(21)14-17/h5,8-9,14,18H,6-7,10-13,15H2,1-4H3
InChIKeyRYCHIKZKTXWGOH-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.91
Rot. Bonds7

About tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate

tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate (PubChem CID 59419828) has the molecular formula C20H31ClN2O5S and a molecular weight of 447.00 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate
PubChem CID59419828
Molecular FormulaC20H31ClN2O5S
Molecular Weight447.00 g/mol
Exact Mass446.16
IUPAC Nametert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N(CCCOS(C)(=O)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H31ClN2O5S/c1-20(2,3)28-19(24)22-11-6-10-18(15-22)23(12-7-13-27-29(4,25)26)17-9-5-8-16(21)14-17/h5,8-9,14,18H,6-7,10-13,15H2,1-4H3
InChIKeyRYCHIKZKTXWGOH-UHFFFAOYSA-N
XLogP3.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-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

tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
CID 59201550
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
CID 118295970
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 72529637
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
CID 67188750
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
3-(3-chloro-N-prop-2-enylanilino)piperidine-1-carboxylic acid
CID 69175008
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate (CID 59419828) is tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N(CCCOS(C)(=O)=O)c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate?
The InChIKey is RYCHIKZKTXWGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O5S/c1-20(2,3)28-19(24)22-11-6-10-18(15-22)23(12-7-13-27-29(4,25)26)17-9-5-8-16(21)14-17/h5,8-9,14,18H,6-7,10-13,15H2,1-4H3.
What are the key properties of tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate?
tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate has a molecular weight of 447.00 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 59419828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).