N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide

C16H22N2O5 — CID 99695661

IUPACN-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide
SMILESCCC1(CC)[C@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C[C@H]1OC
InChIInChI=1S/C16H22N2O5/c1-4-16(5-2)13(9-14(16)23-3)17-15(20)10-6-7-11(18(21)22)12(19)8-10/h6-8,13-14,19H,4-5,9H2,1-3H3,(H,17,20)/t13-,14-/m1/s1
InChIKeyZVCWORXDBSWQQF-ZIAGYGMSSA-N
MW322.36 g/mol
LogP2.62
Rot. Bonds6

About N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide

N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide (PubChem CID 99695661) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide
PubChem CID99695661
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC NameN-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide
SMILESCCC1(CC)[C@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C[C@H]1OC
InChIInChI=1S/C16H22N2O5/c1-4-16(5-2)13(9-14(16)23-3)17-15(20)10-6-7-11(18(21)22)12(19)8-10/h6-8,13-14,19H,4-5,9H2,1-3H3,(H,17,20)/t13-,14-/m1/s1
InChIKeyZVCWORXDBSWQQF-ZIAGYGMSSA-N
XLogP2.62
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.62
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

3-amino-N-(2,2-diethyl-3-methoxycyclobutyl)benzamide;hydrochloride
CID 119821933
N-(4,4-dimethylcyclohexyl)-3-hydroxy-4-nitrobenzamide
CID 103711757
3-hydroxy-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801674
N-(2-ethylsulfanylcyclopentyl)-3-hydroxy-4-nitrobenzamide
CID 103747794
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
CID 103846992
4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide
CID 99717865
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
CID 102554705
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
CID 103711997

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide (CID 99695661) is N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide is CCC1(CC)[C@H](NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C[C@H]1OC.
What is the InChIKey of N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide?
The InChIKey is ZVCWORXDBSWQQF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-16(5-2)13(9-14(16)23-3)17-15(20)10-6-7-11(18(21)22)12(19)8-10/h6-8,13-14,19H,4-5,9H2,1-3H3,(H,17,20)/t13-,14-/m1/s1.
What are the key properties of N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide?
N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide has a molecular weight of 322.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-2,2-diethyl-3-methoxycyclobutyl]-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 99695661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).