tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate

C21H25N3O7 — CID 146438145

IUPACtert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O7/c1-21(2,3)31-20(27)22-11-19(26)23-17-10-15(12-25)6-9-18(17)30-13-14-4-7-16(8-5-14)24(28)29/h4-10,25H,11-13H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyRFUGDDJJKCEBRU-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.13
Rot. Bonds8

About tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate (PubChem CID 146438145) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate
PubChem CID146438145
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Nametert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O7/c1-21(2,3)31-20(27)22-11-19(26)23-17-10-15(12-25)6-9-18(17)30-13-14-4-7-16(8-5-14)24(28)29/h4-10,25H,11-13H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyRFUGDDJJKCEBRU-UHFFFAOYSA-N
XLogP3.13
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2R)-3-hydroxy-N-methyl-2-[[4-[(3-nitrophenyl)methoxy]phenyl]methylamino]propanamide
CID 44369729
2,2,2-trifluoro-N-[1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 23134160
N-[(1S,2R)-2-(4-Benzyloxy-3-nitrophenyl)-2-hydroxy-1-methylethyl]-2,2,2-trifluoroacetamide
CID 86611766
2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 87732608
[2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate
CID 175203251
N-(4-fluorophenyl)-2-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]acetamide
CID 8563385
benzyl N-[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl]carbamate
CID 60596387
N1-(2-ethoxyphenyl)-N2-(2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl)oxalamide
CID 71782088
N-(2-Benzyloxyphenyl)-2-(N-tertiary butoxycarbonylamino)acetamide
CID 10760721
(4-methoxyphenyl)methyl (2S,4R)-4-hydroxy-2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 15671490
N-[5-(2-amino-1-hydroxyethyl)-2-phenylmethoxyphenyl]acetamide
CID 18628201
(4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate
CID 20670807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate (CID 146438145) is tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate?
The InChIKey is RFUGDDJJKCEBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-21(2,3)31-20(27)22-11-19(26)23-17-10-15(12-25)6-9-18(17)30-13-14-4-7-16(8-5-14)24(28)29/h4-10,25H,11-13H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate has a molecular weight of 431.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 146438145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).