(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one

C17H18N2O5 — CID 11858783

IUPAC(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
SMILESCOc1ccc(N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](O)C(C)=O)cc1
InChIInChI=1S/C17H18N2O5/c1-11(20)17(21)16(12-3-7-14(8-4-12)19(22)23)18-13-5-9-15(24-2)10-6-13/h3-10,16-18,21H,1-2H3/t16-,17-/m1/s1
InChIKeyMVQRRRLRTOWWPU-IAGOWNOFSA-N
MW330.34 g/mol
LogP2.71
Rot. Bonds7

About (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one

(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one (PubChem CID 11858783) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
PubChem CID11858783
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
SMILESCOc1ccc(N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](O)C(C)=O)cc1
InChIInChI=1S/C17H18N2O5/c1-11(20)17(21)16(12-3-7-14(8-4-12)19(22)23)18-13-5-9-15(24-2)10-6-13/h3-10,16-18,21H,1-2H3/t16-,17-/m1/s1
InChIKeyMVQRRRLRTOWWPU-IAGOWNOFSA-N
XLogP2.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 102188855
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-(4-methoxyphenyl)-1-naphthalen-2-yl-3-(4-nitroanilino)propan-1-ol
CID 132592679
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one (CID 11858783) is (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one is COc1ccc(N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](O)C(C)=O)cc1.
What is the InChIKey of (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
The InChIKey is MVQRRRLRTOWWPU-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11(20)17(21)16(12-3-7-14(8-4-12)19(22)23)18-13-5-9-15(24-2)10-6-13/h3-10,16-18,21H,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one?
(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one has a molecular weight of 330.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 11858783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).