(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide

C15H20ClN3O — CID 59919631

IUPAC(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)NN
InChIInChI=1S/C15H20ClN3O/c1-19-11-6-7-13(19)14(15(20)18-17)12(8-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8,17H2,1H3,(H,18,20)/t11-,12-,13?,14?/m1/s1
InChIKeyBANHFTZTLDPLMY-IWMBGFJWSA-N
MW293.80 g/mol
LogP1.90
Rot. Bonds2

About (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide

(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 59919631) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound Name(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID59919631
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)NN
InChIInChI=1S/C15H20ClN3O/c1-19-11-6-7-13(19)14(15(20)18-17)12(8-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8,17H2,1H3,(H,18,20)/t11-,12-,13?,14?/m1/s1
InChIKeyBANHFTZTLDPLMY-IWMBGFJWSA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 46226543
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 16747876
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 50917780
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397
[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
CID 71093939

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide?
The IUPAC name of (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide (CID 59919631) is (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide.
What is the SMILES notation for (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide?
The canonical SMILES for (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide is CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)NN.
What is the InChIKey of (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide?
The InChIKey is BANHFTZTLDPLMY-IWMBGFJWSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-19-11-6-7-13(19)14(15(20)18-17)12(8-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8,17H2,1H3,(H,18,20)/t11-,12-,13?,14?/m1/s1.
What are the key properties of (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide?
(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 293.80 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 59919631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).