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

C23H26NO3- — CID 57346387

IUPACcis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
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)/p-1/t18-,19-,23-/m0/s1
InChIKeyVVWDLQUQCKYKHY-YDHSSHFGSA-M
MW364.47 g/mol
LogP3.16
Rot. Bonds6

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

cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 57346387) has the molecular formula C23H26NO3- and a molecular weight of 364.47 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-carboxylate.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
PubChem CID57346387
Molecular FormulaC23H26NO3-
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Namecis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
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)/p-1/t18-,19-,23-/m0/s1
InChIKeyVVWDLQUQCKYKHY-YDHSSHFGSA-M
XLogP3.16
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 57346388
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
dipotassium bis(acetamido-[2-(3-phenoxyphenyl)ethoxy]phosphinate)
CID 173007728
2-cyano-2-[1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylaziridin-2-yl]-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 71317630
2-oxo-4-(3-phenoxyphenyl)butanoic acid
CID 82185753
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

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-carboxylate?
The IUPAC name of cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate (CID 57346387) is cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate.
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-carboxylate?
The canonical SMILES for cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate 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-carboxylate?
The InChIKey is VVWDLQUQCKYKHY-YDHSSHFGSA-M. 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)/p-1/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-carboxylate?
cis-(1R,3S)-3-[(2S)-3,3-dimethylaziridin-2-yl]-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 57346387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).