cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C21H30N2O4 — CID 122099543

IUPACcis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(C(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O4/c1-21(2)17(18(21)20(25)26)19(24)22-13-16(23-11-5-4-6-12-23)14-7-9-15(27-3)10-8-14/h7-10,16-18H,4-6,11-13H2,1-3H3,(H,22,24)(H,25,26)/t16?,17-,18+/m0/s1
InChIKeyCZOFAVDOSWYJJN-UQJFVLDMSA-N
MW374.48 g/mol
LogP2.70
Rot. Bonds7

About cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122099543) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122099543
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namecis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(C(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O4/c1-21(2)17(18(21)20(25)26)19(24)22-13-16(23-11-5-4-6-12-23)14-7-9-15(27-3)10-8-14/h7-10,16-18H,4-6,11-13H2,1-3H3,(H,22,24)(H,25,26)/t16?,17-,18+/m0/s1
InChIKeyCZOFAVDOSWYJJN-UQJFVLDMSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 98760042
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]pyrrolidine-3-carboxamide
CID 119829732
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]cyclohexanecarboxamide
CID 16811484
3-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829578
1-(2,2-dimethylpropanoyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-4-carboxamide
CID 55364403
(4S)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-thiazolidine-4-carboxamide
CID 124628276
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-thiazolidine-4-carboxamide
CID 119829592
3-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119829693
4-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829586
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122099543) is cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccc(C(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)N2CCCCC2)cc1.
What is the InChIKey of cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CZOFAVDOSWYJJN-UQJFVLDMSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(2)17(18(21)20(25)26)19(24)22-13-16(23-11-5-4-6-12-23)14-7-9-15(27-3)10-8-14/h7-10,16-18H,4-6,11-13H2,1-3H3,(H,22,24)(H,25,26)/t16?,17-,18+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122099543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).