tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate

C16H23N3O5 — CID 174534106

IUPACtert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1noc(C2(OC(C)=O)CC2)n1
InChIInChI=1S/C16H23N3O5/c1-6-10(11(17)13(21)23-15(3,4)5)12-18-14(24-19-12)16(7-8-16)22-9(2)20/h10,17H,6-8H2,1-5H3/b17-11-/t10-/m0/s1
InChIKeyRVLPVAOVCMJIKB-FVKJSVPQSA-N
MW337.38 g/mol
LogP2.48
Rot. Bonds6

About tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate

tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate (PubChem CID 174534106) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate
PubChem CID174534106
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nametert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1noc(C2(OC(C)=O)CC2)n1
InChIInChI=1S/C16H23N3O5/c1-6-10(11(17)13(21)23-15(3,4)5)12-18-14(24-19-12)16(7-8-16)22-9(2)20/h10,17H,6-8H2,1-5H3/b17-11-/t10-/m0/s1
InChIKeyRVLPVAOVCMJIKB-FVKJSVPQSA-N
XLogP2.48
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-2-imino-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
CID 175252415
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
tert-butyl (3S)-2-imino-3-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pentanoate
CID 174666115
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
CID 174671208
tert-butyl N-[3-[(3S)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 100668916
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
CID 174711996
tert-butyl 2-imino-4-methylhexanoate
CID 175255771
tert-butyl N-[1-[5-[1-(dimethylamino)propyl]-1,2,4-oxadiazol-3-yl]cyclopentyl]carbamate
CID 86806594
tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
CID 174645991
benzyl 4-[2-[2-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 174664979

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate?
The IUPAC name of tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate (CID 174534106) is tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate?
The canonical SMILES for tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)c1noc(C2(OC(C)=O)CC2)n1.
What is the InChIKey of tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate?
The InChIKey is RVLPVAOVCMJIKB-FVKJSVPQSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-6-10(11(17)13(21)23-15(3,4)5)12-18-14(24-19-12)16(7-8-16)22-9(2)20/h10,17H,6-8H2,1-5H3/b17-11-/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate?
tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate has a molecular weight of 337.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-(1-acetyloxycyclopropyl)-1,2,4-oxadiazol-3-yl]-2-iminopentanoate is sourced from PubChem (CID 174534106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).