methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C15H16Cl2N2O3 — CID 98351784

IUPACmethyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C15H16Cl2N2O3/c1-22-15(21)11-7-2-3-8(6-7)12(11)19-14(20)9-4-5-10(16)18-13(9)17/h4-5,7-8,11-12H,2-3,6H2,1H3,(H,19,20)/t7-,8-,11-,12-/m0/s1
InChIKeyFUVVPYKBXAQNTC-OSTYVCCYSA-N
MW343.21 g/mol
LogP2.71
Rot. Bonds3

About methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98351784) has the molecular formula C15H16Cl2N2O3 and a molecular weight of 343.21 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98351784
Molecular FormulaC15H16Cl2N2O3
Molecular Weight343.21 g/mol
Exact Mass342.05
IUPAC Namemethyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C15H16Cl2N2O3/c1-22-15(21)11-7-2-3-8(6-7)12(11)19-14(20)9-4-5-10(16)18-13(9)17/h4-5,7-8,11-12H,2-3,6H2,1H3,(H,19,20)/t7-,8-,11-,12-/m0/s1
InChIKeyFUVVPYKBXAQNTC-OSTYVCCYSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[(2-methylpyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 71999389
Methyl 3-(pyridine-4-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 72009576
Methyl 3-(pyridine-3-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 72009582
3-[(2-Chloro-5-fluoropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 108085689
methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162717545
Ethyl 2-[(2,6-dichloropyridine-3-carbonyl)amino]-3-phenylpropanoate
CID 56226721
3-[(6-Chloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64376571
3-[(2,6-Dimethylpyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64378302
3-(Pyridine-3-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64378305
3-[(5,6-Dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64378680
3-[(6-Methylpyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64378691
3-[(6-Chloropyridine-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 64379268

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98351784) is methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FUVVPYKBXAQNTC-OSTYVCCYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3/c1-22-15(21)11-7-2-3-8(6-7)12(11)19-14(20)9-4-5-10(16)18-13(9)17/h4-5,7-8,11-12H,2-3,6H2,1H3,(H,19,20)/t7-,8-,11-,12-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 343.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S)-3-[(2,6-dichloropyridine-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98351784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).