tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate

C21H41N3O3 — CID 154962644

IUPACtert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate
SMILESCC(C)NC1CCN(C(=O)OC(C)(C)C)CC1CC(C)NC1CCOCC1
InChIInChI=1S/C21H41N3O3/c1-15(2)22-19-7-10-24(20(25)27-21(4,5)6)14-17(19)13-16(3)23-18-8-11-26-12-9-18/h15-19,22-23H,7-14H2,1-6H3
InChIKeyVLWCSPJOWSFVEJ-UHFFFAOYSA-N
MW383.58 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate

tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate (PubChem CID 154962644) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate
PubChem CID154962644
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Nametert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate
SMILESCC(C)NC1CCN(C(=O)OC(C)(C)C)CC1CC(C)NC1CCOCC1
InChIInChI=1S/C21H41N3O3/c1-15(2)22-19-7-10-24(20(25)27-21(4,5)6)14-17(19)13-16(3)23-18-8-11-26-12-9-18/h15-19,22-23H,7-14H2,1-6H3
InChIKeyVLWCSPJOWSFVEJ-UHFFFAOYSA-N
XLogP3.16
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate (CID 154962644) is tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate is CC(C)NC1CCN(C(=O)OC(C)(C)C)CC1CC(C)NC1CCOCC1.
What is the InChIKey of tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate?
The InChIKey is VLWCSPJOWSFVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O3/c1-15(2)22-19-7-10-24(20(25)27-21(4,5)6)14-17(19)13-16(3)23-18-8-11-26-12-9-18/h15-19,22-23H,7-14H2,1-6H3.
What are the key properties of tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate?
tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate has a molecular weight of 383.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(oxan-4-ylamino)propyl]-4-(propan-2-ylamino)piperidine-1-carboxylate is sourced from PubChem (CID 154962644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).