tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C23H39N3O6 — CID 22611968

IUPACtert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCOC(=O)CCNC(=O)C1CCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H39N3O6/c1-23(2,3)32-22(30)26-13-8-17(9-14-26)5-6-19(27)25-15-10-18(11-16-25)21(29)24-12-7-20(28)31-4/h17-18H,5-16H2,1-4H3,(H,24,29)
InChIKeyFJVMSXNJMGEVEM-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.33
Rot. Bonds7

About tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 22611968) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID22611968
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC Nametert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCOC(=O)CCNC(=O)C1CCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H39N3O6/c1-23(2,3)32-22(30)26-13-8-17(9-14-26)5-6-19(27)25-15-10-18(11-16-25)21(29)24-12-7-20(28)31-4/h17-18H,5-16H2,1-4H3,(H,24,29)
InChIKeyFJVMSXNJMGEVEM-UHFFFAOYSA-N
XLogP2.33
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 22611968) is tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)CCNC(=O)C1CCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is FJVMSXNJMGEVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O6/c1-23(2,3)32-22(30)26-13-8-17(9-14-26)5-6-19(27)25-15-10-18(11-16-25)21(29)24-12-7-20(28)31-4/h17-18H,5-16H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 22611968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).