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

C19H34N4O5 — CID 126760455

IUPACtert-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
SMILESCCCCON1CC[C@@H](C2=NO[C@H](CNC(=O)OC(C)(C)C)C2)N(CC)C1=O
InChIInChI=1S/C19H34N4O5/c1-6-8-11-26-23-10-9-16(22(7-2)18(23)25)15-12-14(28-21-15)13-20-17(24)27-19(3,4)5/h14,16H,6-13H2,1-5H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyBUYPFOCTPHAWJA-HOCLYGCPSA-N
MW398.50 g/mol
LogP2.90
Rot. Bonds8

About 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

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 (PubChem CID 126760455) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126760455
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Nametert-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
SMILESCCCCON1CC[C@@H](C2=NO[C@H](CNC(=O)OC(C)(C)C)C2)N(CC)C1=O
InChIInChI=1S/C19H34N4O5/c1-6-8-11-26-23-10-9-16(22(7-2)18(23)25)15-12-14(28-21-15)13-20-17(24)27-19(3,4)5/h14,16H,6-13H2,1-5H3,(H,20,24)/t14-,16-/m0/s1
InChIKeyBUYPFOCTPHAWJA-HOCLYGCPSA-N
XLogP2.90
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 97308010
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-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
tert-butyl N-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]carbamate
CID 130763729
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
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CID 122525492
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 118016875
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
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tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl N-[2-(2-oxoimidazolidin-1-yl)oxyethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCON1CC[C@@H](C2=NO[C@H](CNC(=O)OC(C)(C)C)C2)N(CC)C1=O.
What is the InChIKey of 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?
The InChIKey is BUYPFOCTPHAWJA-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-6-8-11-26-23-10-9-16(22(7-2)18(23)25)15-12-14(28-21-15)13-20-17(24)27-19(3,4)5/h14,16H,6-13H2,1-5H3,(H,20,24)/t14-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 398.50 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126760455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).