methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate

C27H22N2O6 — CID 170461687

IUPACmethyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N2O6/c1-34-26(30)19-14-18(15-20(16-19)29(32)33)8-6-7-13-28-27(31)35-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,28,31)
InChIKeyFHBNNMJWCGRRTC-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.66
Rot. Bonds6

About methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate

methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate (PubChem CID 170461687) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
PubChem CID170461687
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Namemethyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N2O6/c1-34-26(30)19-14-18(15-20(16-19)29(32)33)8-6-7-13-28-27(31)35-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,28,31)
InChIKeyFHBNNMJWCGRRTC-UHFFFAOYSA-N
XLogP4.66
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461351
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-ynyl]carbamate
CID 170461364
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
CID 170460817
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate (CID 170461687) is methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate is COC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate?
The InChIKey is FHBNNMJWCGRRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-34-26(30)19-14-18(15-20(16-19)29(32)33)8-6-7-13-28-27(31)35-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,28,31).
What are the key properties of methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate?
methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate has a molecular weight of 470.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate is sourced from PubChem (CID 170461687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).