tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate

C23H31N5O6 — CID 70874608

IUPACtert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OC[C@@H]2CCn3cc([N+](=O)[O-])nc3O2)cc1
InChIInChI=1S/C23H31N5O6/c1-16-13-26(22(29)34-23(2,3)4)11-12-27(16)17-5-7-18(8-6-17)32-15-19-9-10-25-14-20(28(30)31)24-21(25)33-19/h5-8,14,16,19H,9-13,15H2,1-4H3/t16-,19-/m0/s1
InChIKeyKJOJQLPJMWLIRW-LPHOPBHVSA-N
MW473.53 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate (PubChem CID 70874608) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
PubChem CID70874608
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Nametert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OC[C@@H]2CCn3cc([N+](=O)[O-])nc3O2)cc1
InChIInChI=1S/C23H31N5O6/c1-16-13-26(22(29)34-23(2,3)4)11-12-27(16)17-5-7-18(8-6-17)32-15-19-9-10-25-14-20(28(30)31)24-21(25)33-19/h5-8,14,16,19H,9-13,15H2,1-4H3/t16-,19-/m0/s1
InChIKeyKJOJQLPJMWLIRW-LPHOPBHVSA-N
XLogP3.47
TPSA112.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate
CID 70874289
ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 70873645
4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid
CID 121332439
7-[[4-(4-fluorophenyl)phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50913483
(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 142725685
(7R)-7-[[4-[(3R)-3-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 66558885
(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl N-(4-methoxyphenyl)carbamate
CID 142725673
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183
2-nitro-7-[[4-[4-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 70874685
2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 77141508
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate (CID 70874608) is tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(OC[C@@H]2CCn3cc([N+](=O)[O-])nc3O2)cc1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?
The InChIKey is KJOJQLPJMWLIRW-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-16-13-26(22(29)34-23(2,3)4)11-12-27(16)17-5-7-18(8-6-17)32-15-19-9-10-25-14-20(28(30)31)24-21(25)33-19/h5-8,14,16,19H,9-13,15H2,1-4H3/t16-,19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70874608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).