methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate

C27H26N2O8 — CID 170835179

IUPACmethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1C
InChIInChI=1S/C27H26N2O8/c1-15-21(26(32)36-2)11-16(12-23(15)29(34)35)25(31)24(30)13-28-27(33)37-14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-12,22,24-25,30-31H,13-14H2,1-2H3,(H,28,33)
InChIKeyVOQAGAXVAFYUSU-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.62
Rot. Bonds8

About methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate

methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate (PubChem CID 170835179) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate
PubChem CID170835179
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Namemethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1C
InChIInChI=1S/C27H26N2O8/c1-15-21(26(32)36-2)11-16(12-23(15)29(34)35)25(31)24(30)13-28-27(33)37-14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-12,22,24-25,30-31H,13-14H2,1-2H3,(H,28,33)
InChIKeyVOQAGAXVAFYUSU-UHFFFAOYSA-N
XLogP3.62
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.62
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 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate
CID 170835177
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
CID 170835132
9H-fluoren-9-ylmethyl N-[3-(3,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834866
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
CID 170833121
9H-fluoren-9-ylmethyl N-[3-(3-chloro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833713
9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834865
9H-fluoren-9-ylmethyl N-[3-(3-amino-5-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833868
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834495
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate
CID 170834625
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propyl]carbamate
CID 170834000
9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834543
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-2-carboxylate
CID 170834626

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate (CID 170835179) is methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate is COC(=O)c1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate?
The InChIKey is VOQAGAXVAFYUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-15-21(26(32)36-2)11-16(12-23(15)29(34)35)25(31)24(30)13-28-27(33)37-14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-12,22,24-25,30-31H,13-14H2,1-2H3,(H,28,33).
What are the key properties of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate?
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate has a molecular weight of 506.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 170835179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).