tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate

C24H30N2O9 — CID 176952264

IUPACtert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
SMILESCOC1=CCC(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)Oc2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C24H30N2O9/c1-24(2,3)35-23(28)33-20-14-25-19(13-15-5-9-17(31-4)10-6-15)21(20)34-22(27)32-18-11-7-16(8-12-18)26(29)30/h5,7-12,15,19-21,25H,6,13-14H2,1-4H3/t15?,19-,20+,21+/m1/s1
InChIKeyLLCMIRBERAFFGB-GDSUCZIISA-N
MW490.51 g/mol
LogP4.27
Rot. Bonds7

About tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate

tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate (PubChem CID 176952264) has the molecular formula C24H30N2O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
PubChem CID176952264
Molecular FormulaC24H30N2O9
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC Nametert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
SMILESCOC1=CCC(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)Oc2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C24H30N2O9/c1-24(2,3)35-23(28)33-20-14-25-19(13-15-5-9-17(31-4)10-6-15)21(20)34-22(27)32-18-11-7-16(8-12-18)26(29)30/h5,7-12,15,19-21,25H,6,13-14H2,1-4H3/t15?,19-,20+,21+/m1/s1
InChIKeyLLCMIRBERAFFGB-GDSUCZIISA-N
XLogP4.27
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate
CID 176952462
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate
CID 134886707
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
CID 130304770
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 126591767
tert-butyl [(3S,4S,5R)-5-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidin-3-yl] carbonate
CID 176953045
tert-butyl [(3S,4S,5R)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl] carbonate
CID 176952989
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
CID 71315983

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate (CID 176952264) is tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate is COC1=CCC(C[C@H]2NC[C@H](OC(=O)OC(C)(C)C)[C@H]2OC(=O)Oc2ccc([N+](=O)[O-])cc2)C=C1.
What is the InChIKey of tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
The InChIKey is LLCMIRBERAFFGB-GDSUCZIISA-N. The full InChI is InChI=1S/C24H30N2O9/c1-24(2,3)35-23(28)33-20-14-25-19(13-15-5-9-17(31-4)10-6-15)21(20)34-22(27)32-18-11-7-16(8-12-18)26(29)30/h5,7-12,15,19-21,25H,6,13-14H2,1-4H3/t15?,19-,20+,21+/m1/s1.
What are the key properties of tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate?
tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate has a molecular weight of 490.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S,5R)-5-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]-4-(4-nitrophenoxy)carbonyloxypyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176952264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).