trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide

C23H24N2O3 — CID 71316170

IUPACtrans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1C(=O)c2ccccc2C1=O)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C23H24N2O3/c1-3-24(4-2)22(28)23(16-10-6-5-7-11-16)14-17(23)15-25-20(26)18-12-8-9-13-19(18)21(25)27/h5-13,17H,3-4,14-15H2,1-2H3/t17-,23-/m1/s1/i1D3,2D3,3D2,4D2
InChIKeyJOTWZGIFEGRKFM-IUZKBZNSSA-N
MW386.52 g/mol
LogP3.11
Rot. Bonds8

About trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide (PubChem CID 71316170) has the molecular formula C23H24N2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide
PubChem CID71316170
Molecular FormulaC23H24N2O3
Molecular Weight386.52 g/mol
Exact Mass386.24
IUPAC Nametrans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1C(=O)c2ccccc2C1=O)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C23H24N2O3/c1-3-24(4-2)22(28)23(16-10-6-5-7-11-16)14-17(23)15-25-20(26)18-12-8-9-13-19(18)21(25)27/h5-13,17H,3-4,14-15H2,1-2H3/t17-,23-/m1/s1/i1D3,2D3,3D2,4D2
InChIKeyJOTWZGIFEGRKFM-IUZKBZNSSA-N
XLogP3.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 169438411
cis-(1S,2R)-N,N,2-triethyl-1-phenylcyclopropane-1-carboxamide
CID 58535208
cis-(1R,2S)-2-[(dideuterioamino)methyl]-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 25217074
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride
CID 73416954
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide chloride
CID 45114208
cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide chloride
CID 154730551
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydron;chloride
CID 67108486
cis-(1R,2S)-2-(aminomethyl)-N,N-dimethyl-1-phenylcyclopropane-1-carboxamide
CID 3033807
2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
CID 138595984
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
tert-butyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]spiro[3.5]nonan-7-yl]-N-methylcarbamate
CID 155438388

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide (CID 71316170) is trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide is [2H]C([2H])([2H])C([2H])([2H])N(C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1C(=O)c2ccccc2C1=O)C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide?
The InChIKey is JOTWZGIFEGRKFM-IUZKBZNSSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-24(4-2)22(28)23(16-10-6-5-7-11-16)14-17(23)15-25-20(26)18-12-8-9-13-19(18)21(25)27/h5-13,17H,3-4,14-15H2,1-2H3/t17-,23-/m1/s1/i1D3,2D3,3D2,4D2.
What are the key properties of trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 71316170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).