trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C18H24N2O5 — CID 146134663

IUPACtrans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(NC2CCN(C(=O)[C@@H]3C[C@H]3C(=O)O)CC2)cc(OC)c1
InChIInChI=1S/C18H24N2O5/c1-24-13-7-12(8-14(9-13)25-2)19-11-3-5-20(6-4-11)17(21)15-10-16(15)18(22)23/h7-9,11,15-16,19H,3-6,10H2,1-2H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyKAEMARCWZNVBHD-HZPDHXFCSA-N
MW348.40 g/mol
LogP1.83
Rot. Bonds6

About trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 146134663) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID146134663
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametrans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(NC2CCN(C(=O)[C@@H]3C[C@H]3C(=O)O)CC2)cc(OC)c1
InChIInChI=1S/C18H24N2O5/c1-24-13-7-12(8-14(9-13)25-2)19-11-3-5-20(6-4-11)17(21)15-10-16(15)18(22)23/h7-9,11,15-16,19H,3-6,10H2,1-2H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyKAEMARCWZNVBHD-HZPDHXFCSA-N
XLogP1.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119898039
(3-aminocyclohexyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 119898033
2-[(3,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270376
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975160
[4-(3,5-dimethoxyanilino)piperidin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119898008
6-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 154771492
4-(3-bromo-5-methoxyanilino)piperidine-1-carboxamide
CID 82858235
[6-[4-(3,5-dimethoxyanilino)piperidin-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133337448
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198
4-(3-bromo-5-methoxyanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83190258
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
[4-(3,5-dimethoxyanilino)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 99814672

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 146134663) is trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(NC2CCN(C(=O)[C@@H]3C[C@H]3C(=O)O)CC2)cc(OC)c1.
What is the InChIKey of trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is KAEMARCWZNVBHD-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-13-7-12(8-14(9-13)25-2)19-11-3-5-20(6-4-11)17(21)15-10-16(15)18(22)23/h7-9,11,15-16,19H,3-6,10H2,1-2H3,(H,22,23)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146134663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).