trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

C18H24N2O4 — CID 100851403

IUPACtrans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C18H24N2O4/c1-11(2)9-14-16(18(14,3)4)17(22)19-10-15(21)12-5-7-13(8-6-12)20(23)24/h5-9,14-16,21H,10H2,1-4H3,(H,19,22)/t14-,15-,16-/m1/s1
InChIKeyWSRPVXWYCYEVRX-BZUAXINKSA-N
MW332.40 g/mol
LogP2.98
Rot. Bonds6

About trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 100851403) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID100851403
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametrans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C18H24N2O4/c1-11(2)9-14-16(18(14,3)4)17(22)19-10-15(21)12-5-7-13(8-6-12)20(23)24/h5-9,14-16,21H,10H2,1-4H3,(H,19,22)/t14-,15-,16-/m1/s1
InChIKeyWSRPVXWYCYEVRX-BZUAXINKSA-N
XLogP2.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 7798430
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4661755
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
CID 115338787
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 100851403) is trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is WSRPVXWYCYEVRX-BZUAXINKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)9-14-16(18(14,3)4)17(22)19-10-15(21)12-5-7-13(8-6-12)20(23)24/h5-9,14-16,21H,10H2,1-4H3,(H,19,22)/t14-,15-,16-/m1/s1.
What are the key properties of trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?
trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 100851403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).