4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide

C15H20N2O5 — CID 99717865

IUPAC4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide
SMILESCO[C@@]1(C)C[C@H](NC(=O)c2ccc(O)c([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C15H20N2O5/c1-14(2)12(8-15(14,3)22-4)16-13(19)9-5-6-11(18)10(7-9)17(20)21/h5-7,12,18H,8H2,1-4H3,(H,16,19)/t12-,15-/m0/s1
InChIKeyGDGNMLOGJWVZFL-WFASDCNBSA-N
MW308.33 g/mol
LogP2.23
Rot. Bonds4

About 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide

4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide (PubChem CID 99717865) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide
PubChem CID99717865
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide
SMILESCO[C@@]1(C)C[C@H](NC(=O)c2ccc(O)c([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C15H20N2O5/c1-14(2)12(8-15(14,3)22-4)16-13(19)9-5-6-11(18)10(7-9)17(20)21/h5-7,12,18H,8H2,1-4H3,(H,16,19)/t12-,15-/m0/s1
InChIKeyGDGNMLOGJWVZFL-WFASDCNBSA-N
XLogP2.23
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide
CID 102561315
4-hydroxy-N-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-3-nitrobenzamide
CID 99576981
4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 131961007
N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide
CID 99695661
N-(4,4-dimethylcyclohexyl)-3-hydroxy-4-nitrobenzamide
CID 103711757
N-(2,2-dimethylcyclopentyl)-4-hydrazinyl-3-nitrobenzamide
CID 79870740
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606686
N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
CID 103846992
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
CID 99576799
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
4-hydroxy-N-(4-methoxy-4-methylpentan-2-yl)-3-nitrobenzamide
CID 102561314

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide (CID 99717865) is 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide is CO[C@@]1(C)C[C@H](NC(=O)c2ccc(O)c([N+](=O)[O-])c2)C1(C)C.
What is the InChIKey of 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide?
The InChIKey is GDGNMLOGJWVZFL-WFASDCNBSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-14(2)12(8-15(14,3)22-4)16-13(19)9-5-6-11(18)10(7-9)17(20)21/h5-7,12,18H,8H2,1-4H3,(H,16,19)/t12-,15-/m0/s1.
What are the key properties of 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide?
4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide has a molecular weight of 308.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide is sourced from PubChem (CID 99717865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).