trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H26N2O4 — CID 98760042

IUPACtrans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@@H](CNC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)N(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-18(2)14(15(18)17(22)23)16(21)19-10-13(20(3)4)11-6-8-12(24-5)9-7-11/h6-9,13-15H,10H2,1-5H3,(H,19,21)(H,22,23)/t13-,14-,15-/m1/s1
InChIKeyZPLXMYRPBNYYBO-RBSFLKMASA-N
MW334.42 g/mol
LogP1.77
Rot. Bonds7

About trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 98760042) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID98760042
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametrans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@@H](CNC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)N(C)C)cc1
InChIInChI=1S/C18H26N2O4/c1-18(2)14(15(18)17(22)23)16(21)19-10-13(20(3)4)11-6-8-12(24-5)9-7-11/h6-9,13-15H,10H2,1-5H3,(H,19,21)(H,22,23)/t13-,14-,15-/m1/s1
InChIKeyZPLXMYRPBNYYBO-RBSFLKMASA-N
XLogP1.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122099543
cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 100851387
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 17447079
1-cyclopropyl-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]urea
CID 112501881
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CID 45001416
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 43044722
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 3951994
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 55526819
N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 45001600
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 45001828
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-methoxyphenyl)but-2-enamide
CID 110302061
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 41318325

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 98760042) is trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccc([C@@H](CNC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)N(C)C)cc1.
What is the InChIKey of trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZPLXMYRPBNYYBO-RBSFLKMASA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2)14(15(18)17(22)23)16(21)19-10-13(20(3)4)11-6-8-12(24-5)9-7-11/h6-9,13-15H,10H2,1-5H3,(H,19,21)(H,22,23)/t13-,14-,15-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 98760042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).