tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate

C25H37N3O9 — CID 154940364

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(COc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H37N3O9/c1-22(2,3)35-19(29)26-25(12-13-25)15-34-16-10-11-17(18(14-16)28(32)33)27(20(30)36-23(4,5)6)21(31)37-24(7,8)9/h10-11,14H,12-13,15H2,1-9H3,(H,26,29)
InChIKeyKQGHUKSWXMUVJE-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate (PubChem CID 154940364) has the molecular formula C25H37N3O9 and a molecular weight of 523.58 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
PubChem CID154940364
Molecular FormulaC25H37N3O9
Molecular Weight523.58 g/mol
Exact Mass523.25
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(COc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H37N3O9/c1-22(2,3)35-19(29)26-25(12-13-25)15-34-16-10-11-17(18(14-16)28(32)33)27(20(30)36-23(4,5)6)21(31)37-24(7,8)9/h10-11,14H,12-13,15H2,1-9H3,(H,26,29)
InChIKeyKQGHUKSWXMUVJE-UHFFFAOYSA-N
XLogP5.71
TPSA146.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate
CID 164607101
tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate
CID 164607130
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
tert-butyl 7-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11614211
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
CID 174705247
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
tert-butyl N-[1-[(4-acetyl-2-methoxyphenoxy)methyl]cyclopropyl]carbamate
CID 66671985
tert-butyl N-[1-[(2-amino-7-chloro-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate (CID 154940364) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate is CC(C)(C)OC(=O)NC1(COc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate?
The InChIKey is KQGHUKSWXMUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O9/c1-22(2,3)35-19(29)26-25(12-13-25)15-34-16-10-11-17(18(14-16)28(32)33)27(20(30)36-23(4,5)6)21(31)37-24(7,8)9/h10-11,14H,12-13,15H2,1-9H3,(H,26,29).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate has a molecular weight of 523.58 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate is sourced from PubChem (CID 154940364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).