bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate

C27H34N4O11 — CID 156689932

IUPACbis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
SMILESCC(C)(C)OC(=O)NCCc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H34N4O11/c1-26(2,3)41-23(32)28-13-11-17-15-19(30(35)36)7-9-21(17)39-25(34)40-22-10-8-20(31(37)38)16-18(22)12-14-29-24(33)42-27(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyQXVMFCAAROZFRT-UHFFFAOYSA-N
MW590.59 g/mol
LogP5.22
Rot. Bonds10

About bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate

bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate (PubChem CID 156689932) has the molecular formula C27H34N4O11 and a molecular weight of 590.59 g/mol. Its IUPAC name is bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
PubChem CID156689932
Molecular FormulaC27H34N4O11
Molecular Weight590.59 g/mol
Exact Mass590.22
IUPAC Namebis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
SMILESCC(C)(C)OC(=O)NCCc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H34N4O11/c1-26(2,3)41-23(32)28-13-11-17-15-19(30(35)36)7-9-21(17)39-25(34)40-22-10-8-20(31(37)38)16-18(22)12-14-29-24(33)42-27(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyQXVMFCAAROZFRT-UHFFFAOYSA-N
XLogP5.22
TPSA198.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
CID 122686175
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
[2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-5-nitrophenyl]methyl methanesulfonate
CID 58860353
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
tert-butyl N-[4-[(2-bromo-5-nitrophenyl)methoxy]butyl]carbamate
CID 168824516
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-2-amine
CID 62548144

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate (CID 156689932) is bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate is CC(C)(C)OC(=O)NCCc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1CCNC(=O)OC(C)(C)C.
What is the InChIKey of bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate?
The InChIKey is QXVMFCAAROZFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O11/c1-26(2,3)41-23(32)28-13-11-17-15-19(30(35)36)7-9-21(17)39-25(34)40-22-10-8-20(31(37)38)16-18(22)12-14-29-24(33)42-27(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,28,32)(H,29,33).
What are the key properties of bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate?
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate has a molecular weight of 590.59 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 156689932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).