tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate

C12H21N3O4 — CID 97308010

IUPACtert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
SMILESCCNC(=O)C1=NO[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21N3O4/c1-5-13-10(16)9-6-8(19-15-9)7-14-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,16)(H,14,17)/t8-/m0/s1
InChIKeyXACJVBXJRBHALO-QMMMGPOBSA-N
MW271.32 g/mol
LogP0.79
Rot. Bonds4

About tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate

tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate (PubChem CID 97308010) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
PubChem CID97308010
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Nametert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
SMILESCCNC(=O)C1=NO[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21N3O4/c1-5-13-10(16)9-6-8(19-15-9)7-14-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,16)(H,14,17)/t8-/m0/s1
InChIKeyXACJVBXJRBHALO-QMMMGPOBSA-N
XLogP0.79
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(5R)-3-(propan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 97308013
tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 100685574
tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270
lithium (2R,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxetane-2-carboxylate
CID 155858694
tert-butyl N-[[(5S)-3-[(4S)-1-butoxy-3-ethyl-2-oxo-1,3-diazinan-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 126760455
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[2-[3-[(E)-1-phenylbut-2-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate
CID 134240580
ethyl (5S)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 11508432
tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate
CID 165468135
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate (CID 97308010) is tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate is CCNC(=O)C1=NO[C@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
The InChIKey is XACJVBXJRBHALO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-5-13-10(16)9-6-8(19-15-9)7-14-11(17)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,16)(H,14,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate has a molecular weight of 271.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate is sourced from PubChem (CID 97308010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).