cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid

C23H27NO3 — CID 57346388

IUPACcis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)N[C@H]1[C@H]1C(C)(C)[C@]1(Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H27NO3/c1-21(2)18(19-22(3,4)24-19)23(21,20(25)26)14-15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-19,24H,14H2,1-4H3,(H,25,26)/t18-,19-,23-/m0/s1
InChIKeyVVWDLQUQCKYKHY-YDHSSHFGSA-N
MW365.47 g/mol
LogP4.50
Rot. Bonds6

About cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 57346388) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID57346388
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namecis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)N[C@H]1[C@H]1C(C)(C)[C@]1(Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H27NO3/c1-21(2)18(19-22(3,4)24-19)23(21,20(25)26)14-15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-19,24H,14H2,1-4H3,(H,25,26)/t18-,19-,23-/m0/s1
InChIKeyVVWDLQUQCKYKHY-YDHSSHFGSA-N
XLogP4.50
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 57346387
trans-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 18595466
3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 66646994
(1R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 173438967
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 88740195
(3-phenoxyphenyl)methyl 2-formyl-1-methylcyclopropane-1-carboxylate
CID 140969500
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one
CID 136764898
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 131698687
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 57346388) is cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is CC1(C)N[C@H]1[C@H]1C(C)(C)[C@]1(Cc1cccc(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is VVWDLQUQCKYKHY-YDHSSHFGSA-N. The full InChI is InChI=1S/C23H27NO3/c1-21(2)18(19-22(3,4)24-19)23(21,20(25)26)14-15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-19,24H,14H2,1-4H3,(H,25,26)/t18-,19-,23-/m0/s1.
What are the key properties of cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 365.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57346388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).