tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate

C21H39N5O3 — CID 174410220

IUPACtert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(N(C=O)C3CCC(N)CC3)CC2)CC1
InChIInChI=1S/C21H39N5O3/c1-21(2,3)29-20(28)17-8-10-23(11-9-17)24-12-14-25(15-13-24)26(16-27)19-6-4-18(22)5-7-19/h16-19H,4-15,22H2,1-3H3
InChIKeyNLBZBOKSSDHFPF-UHFFFAOYSA-N
MW409.58 g/mol
LogP1.22
Rot. Bonds5

About tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate

tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate (PubChem CID 174410220) has the molecular formula C21H39N5O3 and a molecular weight of 409.58 g/mol. Its IUPAC name is tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate
PubChem CID174410220
Molecular FormulaC21H39N5O3
Molecular Weight409.58 g/mol
Exact Mass409.31
IUPAC Nametert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(N(C=O)C3CCC(N)CC3)CC2)CC1
InChIInChI=1S/C21H39N5O3/c1-21(2,3)29-20(28)17-8-10-23(11-9-17)24-12-14-25(15-13-24)26(16-27)19-6-4-18(22)5-7-19/h16-19H,4-15,22H2,1-3H3
InChIKeyNLBZBOKSSDHFPF-UHFFFAOYSA-N
XLogP1.22
TPSA82.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[4-(2-methoxy-2-oxoacetyl)piperazin-1-yl]piperidine-4-carboxylate
CID 140984746
bis[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]piperazin-1-yl] propanedioate
CID 67597388
tert-butyl 1-methylpiperidine-4-carboxylate;carbon dioxide
CID 161073705
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
CID 90085069
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate
CID 110031868

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate (CID 174410220) is tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(N2CCN(N(C=O)C3CCC(N)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate?
The InChIKey is NLBZBOKSSDHFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3/c1-21(2,3)29-20(28)17-8-10-23(11-9-17)24-12-14-25(15-13-24)26(16-27)19-6-4-18(22)5-7-19/h16-19H,4-15,22H2,1-3H3.
What are the key properties of tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate?
tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate has a molecular weight of 409.58 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[(4-aminocyclohexyl)-formylamino]piperazin-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 174410220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).