tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate

C16H21ClN4O3 — CID 175124964

IUPACtert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)c1nnc(CN)o1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(22)19-12(14-21-20-13(9-18)23-14)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,19,22)
InChIKeyXUFLJMLIMPIFNI-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate

tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate (PubChem CID 175124964) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
PubChem CID175124964
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Nametert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)c1nnc(CN)o1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(22)19-12(14-21-20-13(9-18)23-14)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,19,22)
InChIKeyXUFLJMLIMPIFNI-UHFFFAOYSA-N
XLogP2.99
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate
CID 175124963
tert-butyl N-[(1S)-2-(4-chlorophenyl)-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 135255285
tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3750209
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[3-amino-1-(5-chlorofuran-2-yl)propyl]carbamate
CID 83694071
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3847468
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
2,2,2-trichloroethyl (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135078437
tert-butyl N-[(1R)-1-[4-amino-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]carbamate
CID 51554705
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate (CID 175124964) is tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1)c1nnc(CN)o1.
What is the InChIKey of tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate?
The InChIKey is XUFLJMLIMPIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-16(2,3)24-15(22)19-12(14-21-20-13(9-18)23-14)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate?
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 352.82 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 175124964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).