tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate

C21H37ClN2O3 — CID 21018694

IUPACtert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCCCl)(C2CCCCC2)CC1
InChIInChI=1S/C21H37ClN2O3/c1-20(2,3)27-19(26)24-14-11-21(12-15-24,17-8-5-4-6-9-17)16-23-18(25)10-7-13-22/h17H,4-16H2,1-3H3,(H,23,25)
InChIKeyXJWXOEJMMJKYSC-UHFFFAOYSA-N
MW400.99 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate

tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate (PubChem CID 21018694) has the molecular formula C21H37ClN2O3 and a molecular weight of 400.99 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate
PubChem CID21018694
Molecular FormulaC21H37ClN2O3
Molecular Weight400.99 g/mol
Exact Mass400.25
IUPAC Nametert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCCCl)(C2CCCCC2)CC1
InChIInChI=1S/C21H37ClN2O3/c1-20(2,3)27-19(26)24-14-11-21(12-15-24,17-8-5-4-6-9-17)16-23-18(25)10-7-13-22/h17H,4-16H2,1-3H3,(H,23,25)
InChIKeyXJWXOEJMMJKYSC-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.99
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-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 4-cyclohexyl-4-[(1-hydroxypropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 20743550
tert-butyl 4-cyclohexyl-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 21018689
tert-butyl 4-cyclohexyl-4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58602432
tert-butyl 4-cyclohexyl-4-methoxypiperidine-1-carboxylate
CID 22492894
tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 161480996
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate
CID 121418665
tert-butyl 4-[2-(cyclopropanecarbonylamino)acetyl]-1,4-diazepane-1-carboxylate
CID 95752747
tert-butyl 3-[(1-cyclopropylcyclopropyl)methylamino]azetidine-1-carboxylate
CID 102672640
tert-butyl 4-(cyclopentylmethoxy)-4-methylpiperidine-1-carboxylate
CID 83207659
tert-butyl 4-(cyclohexylmethoxy)-4-ethylpiperidine-1-carboxylate
CID 103916009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate (CID 21018694) is tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)CCCCl)(C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate?
The InChIKey is XJWXOEJMMJKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN2O3/c1-20(2,3)27-19(26)24-14-11-21(12-15-24,17-8-5-4-6-9-17)16-23-18(25)10-7-13-22/h17H,4-16H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate?
tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate has a molecular weight of 400.99 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate is sourced from PubChem (CID 21018694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).