tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate

C21H29N3O4 — CID 51217581

IUPACtert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-12-6-9-18(25)24-13-10-15(11-14-24)19-23-16-7-4-5-8-17(16)27-19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,26)
InChIKeyHMBGPWWBYDPNGI-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate (PubChem CID 51217581) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate
PubChem CID51217581
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-12-6-9-18(25)24-13-10-15(11-14-24)19-23-16-7-4-5-8-17(16)27-19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,26)
InChIKeyHMBGPWWBYDPNGI-UHFFFAOYSA-N
XLogP3.84
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
4-(1,3-benzoxazol-2-yl)-N-(3-methoxypropyl)piperidine-1-carboxamide
CID 18532742
tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate
CID 113269152
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-chlorophenoxy)propan-1-one
CID 55704465
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
CID 126850572
N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 55376798
N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
CID 25495650
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
3-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 31363088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate (CID 51217581) is tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is HMBGPWWBYDPNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-12-6-9-18(25)24-13-10-15(11-14-24)19-23-16-7-4-5-8-17(16)27-19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 51217581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).