tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate

C22H31ClN2O3 — CID 52731080

IUPACtert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CCCC2)CC1
InChIInChI=1S/C22H31ClN2O3/c1-21(2,3)28-20(27)25-13-9-18(10-14-25)24-19(26)22(11-4-5-12-22)16-7-6-8-17(23)15-16/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,24,26)
InChIKeyWFHMVPOBCPZICN-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate (PubChem CID 52731080) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate
PubChem CID52731080
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Nametert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CCCC2)CC1
InChIInChI=1S/C22H31ClN2O3/c1-21(2,3)28-20(27)25-13-9-18(10-14-25)24-19(26)22(11-4-5-12-22)16-7-6-8-17(23)15-16/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,24,26)
InChIKeyWFHMVPOBCPZICN-UHFFFAOYSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate (CID 52731080) is tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C2(c3cccc(Cl)c3)CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate?
The InChIKey is WFHMVPOBCPZICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-21(2,3)28-20(27)25-13-9-18(10-14-25)24-19(26)22(11-4-5-12-22)16-7-6-8-17(23)15-16/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 406.95 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 52731080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).