tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate

C20H29ClN2O3 — CID 22049236

IUPACtert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(NC(=O)CCCCl)c2)CC1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)23-12-9-15(10-13-23)16-6-4-7-17(14-16)22-18(24)8-5-11-21/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,22,24)
InChIKeyAEVMNSMWKABNOC-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate (PubChem CID 22049236) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate
PubChem CID22049236
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(NC(=O)CCCCl)c2)CC1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)23-12-9-15(10-13-23)16-6-4-7-17(14-16)22-18(24)8-5-11-21/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,22,24)
InChIKeyAEVMNSMWKABNOC-UHFFFAOYSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
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tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
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tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate (CID 22049236) is tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(NC(=O)CCCCl)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate?
The InChIKey is AEVMNSMWKABNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)23-12-9-15(10-13-23)16-6-4-7-17(14-16)22-18(24)8-5-11-21/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorobutanoylamino)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22049236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).