tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate

C25H43BrN2O3 — CID 140644460

IUPACtert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC(C2CCN(C(=O)CC3CCC(Br)CC3)CC2)C1
InChIInChI=1S/C25H43BrN2O3/c1-25(2,3)31-24(30)27-17-19-5-4-6-21(15-19)20-11-13-28(14-12-20)23(29)16-18-7-9-22(26)10-8-18/h18-22H,4-17H2,1-3H3,(H,27,30)
InChIKeyAGVJHSZRMPDYFP-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate

tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate (PubChem CID 140644460) has the molecular formula C25H43BrN2O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate
PubChem CID140644460
Molecular FormulaC25H43BrN2O3
Molecular Weight499.53 g/mol
Exact Mass498.25
IUPAC Nametert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC(C2CCN(C(=O)CC3CCC(Br)CC3)CC2)C1
InChIInChI=1S/C25H43BrN2O3/c1-25(2,3)31-24(30)27-17-19-5-4-6-21(15-19)20-11-13-28(14-12-20)23(29)16-18-7-9-22(26)10-8-18/h18-22H,4-17H2,1-3H3,(H,27,30)
InChIKeyAGVJHSZRMPDYFP-UHFFFAOYSA-N
XLogP5.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.90
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

tert-butyl N-[[3-[1-[2-[3-[hydroxy(dimethyl)silyl]cyclohexyl]acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate
CID 140644503
tert-butyl N-[[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]cyclohexyl]methyl]carbamate
CID 140646692
tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
CID 104701959
tert-butyl N-[[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]methyl]carbamate
CID 142459312
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[2-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916630
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
2-cyclohexyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]piperidine-1-carbonyl]cyclohexyl]oxypropanoic acid
CID 140646715
tert-butyl N-[3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919722
tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate
CID 58254849
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate (CID 140644460) is tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC(C2CCN(C(=O)CC3CCC(Br)CC3)CC2)C1.
What is the InChIKey of tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate?
The InChIKey is AGVJHSZRMPDYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43BrN2O3/c1-25(2,3)31-24(30)27-17-19-5-4-6-21(15-19)20-11-13-28(14-12-20)23(29)16-18-7-9-22(26)10-8-18/h18-22H,4-17H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate has a molecular weight of 499.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[2-(4-bromocyclohexyl)acetyl]piperidin-4-yl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 140644460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).