(4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate

C26H28FN3O6Si — CID 140781462

IUPAC(4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate
SMILESCOCc1ccc([C@@H](NC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc([Si](C)(C)C)c(F)c2)cc1
InChIInChI=1S/C26H28FN3O6Si/c1-35-16-17-5-7-18(8-6-17)24(29-26(32)36-21-12-10-20(11-13-21)30(33)34)25(31)28-19-9-14-23(22(27)15-19)37(2,3)4/h5-15,24H,16H2,1-4H3,(H,28,31)(H,29,32)/t24-/m1/s1
InChIKeyBPVDWPGSECQOQP-XMMPIXPASA-N
MW525.61 g/mol
LogP4.89
Rot. Bonds9

About (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate

(4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate (PubChem CID 140781462) has the molecular formula C26H28FN3O6Si and a molecular weight of 525.61 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate
PubChem CID140781462
Molecular FormulaC26H28FN3O6Si
Molecular Weight525.61 g/mol
Exact Mass525.17
IUPAC Name(4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate
SMILESCOCc1ccc([C@@H](NC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc([Si](C)(C)C)c(F)c2)cc1
InChIInChI=1S/C26H28FN3O6Si/c1-35-16-17-5-7-18(8-6-17)24(29-26(32)36-21-12-10-20(11-13-21)30(33)34)25(31)28-19-9-14-23(22(27)15-19)37(2,3)4/h5-15,24H,16H2,1-4H3,(H,28,31)(H,29,32)/t24-/m1/s1
InChIKeyBPVDWPGSECQOQP-XMMPIXPASA-N
XLogP4.89
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2,2-difluoro-N-[(1R)-3-(3-fluoro-4-trimethylsilylphenyl)-1-[4-(methoxymethyl)phenyl]-2-oxopropyl]cyclopropane-1-carboxamide
CID 162055758
N-[2-(3-fluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 140781112
(4-nitrophenyl) N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]carbamate
CID 155749569
(2R)-N-(4-tert-butyl-3-fluorophenyl)-2-[4-(methoxymethyl)phenyl]-2-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]acetamide
CID 121316746
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate
CID 139720749
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
(4-nitrophenyl) N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 86718069
N-(2-fluoro-5-nitrophenyl)-4-(methoxymethyl)benzamide
CID 78788740
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
N-(2,5-difluoro-4-trimethylsilylphenyl)-2-[(2-indazol-1-ylacetyl)amino]-2-[4-(methoxymethyl)phenyl]acetamide
CID 140781326
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate (CID 140781462) is (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate is COCc1ccc([C@@H](NC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc([Si](C)(C)C)c(F)c2)cc1.
What is the InChIKey of (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate?
The InChIKey is BPVDWPGSECQOQP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28FN3O6Si/c1-35-16-17-5-7-18(8-6-17)24(29-26(32)36-21-12-10-20(11-13-21)30(33)34)25(31)28-19-9-14-23(22(27)15-19)37(2,3)4/h5-15,24H,16H2,1-4H3,(H,28,31)(H,29,32)/t24-/m1/s1.
What are the key properties of (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate?
(4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate has a molecular weight of 525.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(1R)-2-(3-fluoro-4-trimethylsilylanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 140781462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).