(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid

C23H21N2O7P — CID 15339931

IUPAC(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
SMILESO=C(NCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21N2O7P/c26-23(24-15-33(29,30)32-13-16-9-11-17(12-10-16)25(27)28)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,24,26)(H,29,30)
InChIKeyXGAQPBPNBLULAB-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.79
Rot. Bonds8

About (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid

(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid (PubChem CID 15339931) has the molecular formula C23H21N2O7P and a molecular weight of 468.40 g/mol. Its IUPAC name is (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid.

Molecular Properties

Compound Name(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
PubChem CID15339931
Molecular FormulaC23H21N2O7P
Molecular Weight468.40 g/mol
Exact Mass468.11
IUPAC Name(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
SMILESO=C(NCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H21N2O7P/c26-23(24-15-33(29,30)32-13-16-9-11-17(12-10-16)25(27)28)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,24,26)(H,29,30)
InChIKeyXGAQPBPNBLULAB-UHFFFAOYSA-N
XLogP4.79
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid
CID 71011165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
9H-fluoren-9-ylmethyl N-(dimethoxyphosphorylmethyl)carbamate
CID 15339929
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
CID 10994199
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076

Frequently Asked Questions

What is the IUPAC name of (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid?
The IUPAC name of (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid (CID 15339931) is (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid.
What is the SMILES notation for (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid?
The canonical SMILES for (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid is O=C(NCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid?
The InChIKey is XGAQPBPNBLULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O7P/c26-23(24-15-33(29,30)32-13-16-9-11-17(12-10-16)25(27)28)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22H,13-15H2,(H,24,26)(H,29,30).
What are the key properties of (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid?
(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid has a molecular weight of 468.40 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid is sourced from PubChem (CID 15339931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).