tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate

C21H37N3O4 — CID 108919227

IUPACtert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C21H37N3O4/c1-21(2,3)28-20(27)22-12-9-18(25)23-15-16-10-13-24(14-11-16)19(26)17-7-5-4-6-8-17/h16-17H,4-15H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyICOIPYPBWKXVCV-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108919227) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
PubChem CID108919227
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nametert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C21H37N3O4/c1-21(2,3)28-20(27)22-12-9-18(25)23-15-16-10-13-24(14-11-16)19(26)17-7-5-4-6-8-17/h16-17H,4-15H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyICOIPYPBWKXVCV-UHFFFAOYSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919505
tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919724
tert-butyl N-[3-oxo-3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919297
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]cyclohexyl]methyl]carbamate
CID 140646692
tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919263
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243
tert-butyl N-[2-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916630
tert-butyl N-[3-[3-(cyclohexanecarbonylamino)propylamino]-3-oxopropyl]carbamate
CID 108921552
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
benzyl N-[3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 42697137

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (CID 108919227) is tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is ICOIPYPBWKXVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-21(2,3)28-20(27)22-12-9-18(25)23-15-16-10-13-24(14-11-16)19(26)17-7-5-4-6-8-17/h16-17H,4-15H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).