tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate

C23H43N3O4 — CID 142157061

IUPACtert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate
SMILESCC(=O)N(CC(C)C)CC(C1CCCCC1)N1CCON(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H43N3O4/c1-18(2)16-25(19(3)27)17-21(20-10-8-7-9-11-20)24-12-13-26(29-15-14-24)22(28)30-23(4,5)6/h18,20-21H,7-17H2,1-6H3
InChIKeyCPUSAXRNIZCHNM-UHFFFAOYSA-N
MW425.61 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate

tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate (PubChem CID 142157061) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate
PubChem CID142157061
Molecular FormulaC23H43N3O4
Molecular Weight425.61 g/mol
Exact Mass425.33
IUPAC Nametert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate
SMILESCC(=O)N(CC(C)C)CC(C1CCCCC1)N1CCON(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H43N3O4/c1-18(2)16-25(19(3)27)17-21(20-10-8-7-9-11-20)24-12-13-26(29-15-14-24)22(28)30-23(4,5)6/h18,20-21H,7-17H2,1-6H3
InChIKeyCPUSAXRNIZCHNM-UHFFFAOYSA-N
XLogP3.92
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-cyclohexyl-2-(dipropylamino)ethyl]piperazine-1-carboxylate
CID 58780655
tert-butyl 4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate
CID 58780616
tert-butyl 4-(2-amino-1-pyrrolidin-1-ylethyl)piperidine-1-carboxylate
CID 84815847
tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate
CID 59531578
2-cyclohexyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 58786485
tert-butyl 4-(1-cycloheptyl-2-oxoethyl)piperazine-1-carboxylate
CID 58786584
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl 4-[(2E)-1-cyclohexyl-2-hydroxyiminoethyl]piperazine-1-carboxylate
CID 58786427
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl oxaziridine-2-carboxylate
CID 87264596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate (CID 142157061) is tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate is CC(=O)N(CC(C)C)CC(C1CCCCC1)N1CCON(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate?
The InChIKey is CPUSAXRNIZCHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O4/c1-18(2)16-25(19(3)27)17-21(20-10-8-7-9-11-20)24-12-13-26(29-15-14-24)22(28)30-23(4,5)6/h18,20-21H,7-17H2,1-6H3.
What are the key properties of tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate?
tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate has a molecular weight of 425.61 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[acetyl(2-methylpropyl)amino]-1-cyclohexylethyl]-1,2,5-oxadiazepane-2-carboxylate is sourced from PubChem (CID 142157061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).