tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate

C14H17ClN4O3 — CID 162768021

IUPACtert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccnc(Cl)c2)no1
InChIInChI=1S/C14H17ClN4O3/c1-8(17-13(20)21-14(2,3)4)12-18-11(19-22-12)9-5-6-16-10(15)7-9/h5-8H,1-4H3,(H,17,20)/t8-/m0/s1
InChIKeyXCQWMZVEUADTCW-QMMMGPOBSA-N
MW324.77 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate (PubChem CID 162768021) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
PubChem CID162768021
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Nametert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccnc(Cl)c2)no1
InChIInChI=1S/C14H17ClN4O3/c1-8(17-13(20)21-14(2,3)4)12-18-11(19-22-12)9-5-6-16-10(15)7-9/h5-8H,1-4H3,(H,17,20)/t8-/m0/s1
InChIKeyXCQWMZVEUADTCW-QMMMGPOBSA-N
XLogP3.37
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
tert-butyl N-[(1S)-1-[3-[2-(cyclopropylmethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 162768054
tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 56770452
tert-butyl N-[(1S)-1-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 97179370
tert-butyl N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 56770615
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 46128953
[(1S)-1-[3-[2-(methylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155271752
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 166519106
tert-butyl (2S)-2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 103822368
[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155272169
2,2-dimethyl-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 7449663
2-(dimethylamino)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 166519130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate (CID 162768021) is tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccnc(Cl)c2)no1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
The InChIKey is XCQWMZVEUADTCW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-8(17-13(20)21-14(2,3)4)12-18-11(19-22-12)9-5-6-16-10(15)7-9/h5-8H,1-4H3,(H,17,20)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate has a molecular weight of 324.77 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(2-chloro-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 162768021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).