[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid

C23H27NO3 — CID 70542154

IUPAC[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid
SMILESCC(C)=CC1C(N(Cc2cccc(Oc3ccccc3)c2)C(=O)O)C1(C)C
InChIInChI=1S/C23H27NO3/c1-16(2)13-20-21(23(20,3)4)24(22(25)26)15-17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3,(H,25,26)
InChIKeyHYNCMRAHAXPELS-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.95
Rot. Bonds6

About [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid

[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid (PubChem CID 70542154) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid
PubChem CID70542154
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid
SMILESCC(C)=CC1C(N(Cc2cccc(Oc3ccccc3)c2)C(=O)O)C1(C)C
InChIInChI=1S/C23H27NO3/c1-16(2)13-20-21(23(20,3)4)24(22(25)26)15-17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3,(H,25,26)
InChIKeyHYNCMRAHAXPELS-UHFFFAOYSA-N
XLogP5.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
1-[[(1S,3S)-2,2-dimethyl-3-(4-methylpenta-1,3-dienyl)cyclopropyl]methyl]-3-phenoxybenzene
CID 154367873
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
(3-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid
CID 90685468
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl] (2R)-2-cyano-2-(3-phenoxyphenyl)acetate
CID 124581490
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid (CID 70542154) is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid is CC(C)=CC1C(N(Cc2cccc(Oc3ccccc3)c2)C(=O)O)C1(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid?
The InChIKey is HYNCMRAHAXPELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16(2)13-20-21(23(20,3)4)24(22(25)26)15-17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3,(H,25,26).
What are the key properties of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid?
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid has a molecular weight of 365.47 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 70542154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).