methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate

C17H24ClN3O4 — CID 97311590

IUPACmethyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)NN2[C@@H](C)CCC[C@@H]2C)cc1OC
InChIInChI=1S/C17H24ClN3O4/c1-10-6-5-7-11(2)21(10)20-17(23)19-14-9-15(24-3)12(8-13(14)18)16(22)25-4/h8-11H,5-7H2,1-4H3,(H2,19,20,23)/t10-,11-/m0/s1
InChIKeyPWNOACUPTQYTHH-QWRGUYRKSA-N
MW369.85 g/mol
LogP3.43
Rot. Bonds4

About methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate

methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate (PubChem CID 97311590) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate
PubChem CID97311590
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Namemethyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)NN2[C@@H](C)CCC[C@@H]2C)cc1OC
InChIInChI=1S/C17H24ClN3O4/c1-10-6-5-7-11(2)21(10)20-17(23)19-14-9-15(24-3)12(8-13(14)18)16(22)25-4/h8-11H,5-7H2,1-4H3,(H2,19,20,23)/t10-,11-/m0/s1
InChIKeyPWNOACUPTQYTHH-QWRGUYRKSA-N
XLogP3.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate with MolForge

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Related Compounds

5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
CID 62416581
methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate
CID 47050002
methyl 5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19170678
methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate
CID 95980182
methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
CID 59564312
methyl 5-chloro-2-methoxy-4-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
CID 51116489
methyl 5-chloro-2-methoxy-4-(pyridin-2-ylcarbamoylamino)benzoate
CID 110492036
ethyl (3R)-1-[(2-chloro-5-methoxy-4-methoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94166149
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
1-(2,6-dimethylpiperidin-1-yl)-3-(4-methoxyphenyl)urea
CID 47139552
methyl 5-chloro-4-[(4-chlorophenyl)sulfonylamino]-2-methoxybenzoate
CID 19170724
methyl 5-chloro-2-methoxy-4-(propylamino)benzoate
CID 18322280

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate?
The IUPAC name of methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate (CID 97311590) is methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate is COC(=O)c1cc(Cl)c(NC(=O)NN2[C@@H](C)CCC[C@@H]2C)cc1OC.
What is the InChIKey of methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate?
The InChIKey is PWNOACUPTQYTHH-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-10-6-5-7-11(2)21(10)20-17(23)19-14-9-15(24-3)12(8-13(14)18)16(22)25-4/h8-11H,5-7H2,1-4H3,(H2,19,20,23)/t10-,11-/m0/s1.
What are the key properties of methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate?
methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate has a molecular weight of 369.85 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate is sourced from PubChem (CID 97311590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).