methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate

C17H24N2O8 — CID 170833121

IUPACmethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C17H24N2O8/c1-9-11(15(22)26-5)6-10(7-12(9)19(24)25)14(21)13(20)8-18-16(23)27-17(2,3)4/h6-7,13-14,20-21H,8H2,1-5H3,(H,18,23)
InChIKeyMKKCNXAKWKJXGF-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.61
Rot. Bonds6

About methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate

methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate (PubChem CID 170833121) has the molecular formula C17H24N2O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
PubChem CID170833121
Molecular FormulaC17H24N2O8
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Namemethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C17H24N2O8/c1-9-11(15(22)26-5)6-10(7-12(9)19(24)25)14(21)13(20)8-18-16(23)27-17(2,3)4/h6-7,13-14,20-21H,8H2,1-5H3,(H,18,23)
InChIKeyMKKCNXAKWKJXGF-UHFFFAOYSA-N
XLogP1.61
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate
CID 170835179
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate (CID 170833121) is methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate is COC(=O)c1cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate?
The InChIKey is MKKCNXAKWKJXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O8/c1-9-11(15(22)26-5)6-10(7-12(9)19(24)25)14(21)13(20)8-18-16(23)27-17(2,3)4/h6-7,13-14,20-21H,8H2,1-5H3,(H,18,23).
What are the key properties of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate?
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate has a molecular weight of 384.39 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 170833121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).